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New Announcement
Hello all,
Please find the attached program argon.f
program argon
Please find the attached program argon.f
program argon
c file name : argon.f
c tested by BLT (16-3- 1998, 22-12-2005)
ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
c molecular dynamics with periodic boundary conditions
c program for simulation of the structure of liquid argon
c energy units are in 10 * joule per mole
c random number generator is from CDC library
c ** this is for 64 argon atoms **
ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
c
implicit real*8(a-h,o-z)
common/com1/x01(3,64),x(3,64),v(3,64),f(3,64)
common/com2/el,xhl,delr
common/com3/ntot,nc1,maxbin
common/com4/amasar,boltz,delt,e2solv,petot
common/com5/con1,t0,t,p
common/com6/hist(100),rdf(100)
common/com7/sav(5),ssdv(5),qfsd(1000,5),sav1(100,5)
common/com8/sstep,nacc
c
dimension x0sp(192),xsp(192),vsp(192)
c
c input data file
open (11,file='ncoord')
c
c output files
open (12,file='argoout')
open (13,file='bindat')
open (14,file='grdat')
open (15,file='positions')
OPEN (16,FILe='ncoordnew')
OPEN (19,FILe='testxij')
c open (21,File='testvij')
c
c
read (11,*) irstrt,nrm1
read (11,*) nsubav,noutf,ntot,maxbin
read (11,*) t0,sstep,char,el,delr,q1
c
write (12,101) irstrt,nrm1
write (12,102) nsubav,noutf,ntot,maxbin
write (12,103) t0,sstep,char,el,delr,q1
101 format (2i4)
102 format (4i5)
103 format (6f10.5)
c
c xhl is the half box length
xhl=0.5*el
c
c nq=no of quantities to be averaged
nq=5
nacc = 0
c
c amasar is the mass of argon atom
amasar=39.945
c
c ntot3 is 3 times the no of argon atoms
ntot3=3*ntot
c
c boltz is boltzmann constant in (10 * joule) per mole/deg K
boltz=0.83106
c
c inverse beta (kT)
akt=boltz*t0
c
c e2dbk is electronic charge squared/k
e2dbk=167022.89
esq=e2dbk*boltz
c
c char is the charge on the argon atoms (if chosen)
e2solv=esq*char*char
c
c con1 is the constant used in verlet subroutine
con1=(delt*delt)/(2.0*amasar)
c
c vrms1 is the rms velocity, dependent on room temperature
vrms1=sqrt(boltz*t0/amasar)
c
c
7500 continue
c irstrt=0 for cold start
write (12,115)
115 format (/,1x,'initial positions for a cold start')
do 120 i=1,ntot3,3
ip2=i+2
read (11,121) (xsp(k),k=i,ip2)
write (12,121) (xsp(k),k=i,ip2)
120 continue
121 format (3f10.5)
c
c determine initial velocities from a gaussian distribution
c
sum=0.0
ni1=3*ntot
call setrn(q1)
call savern(q1)
do 130 i=1,ni1
call gauss(vrms1,0.d0,xx)
sum=sum+xx*xx
vsp(i)=xx
130 continue
vrmsn1=sqrt(sum/ni1)
c
write (12,131) vrms1,vrmsn1
131 format (/,1x,'vrms (Ar) =',f10.3,
1 /,1x,'vrms (Ar) calculated =',f10.3)
write (12,132)
132 format (/,1x,'initial velocities for a cold start')
write (12,133) (vsp(i),i=1,ntot3)
133 format (3f10.5)
7600 continue
c redefine coordinates and velocities as double index arrays
do 140 k=1,ntot3
j=(k-1)/3+1
i=k-(3*j)+3
x(i,j)=xsp(k)
x01(i,j)=x(i,j)
v(i,j)=vsp(k)
140 continue
c
c calculate initial temperature
write (12,141)
141 format (/,1x,'temperature study of starting configuration')
call tmprtr
write (12,142) t
142 format (1x,'initial temperature =',f10.3)
c
c calculate initial forces
write (12,143)
143 format (/,1x,'*** list initial forces ***',/)
write (12,144)
144 format (9x,'n',10x,'fx',10x,'fy',10x,'fz',10x,'f',/)
call forcal
do 160 n=1,ntot
sum=0.0
do 150 i=1,3
sum=sum+f(i,n)**2
150 continue
fmag=sqrt(sum)
write (12,161) n,f(1,n),f(2,n),f(3,n),fmag
160 continue
161 format (i10,4f12.2)
c
c initialise the histogram for rdf
do 170 i=1,maxbin
hist(i)=0.0
170 continue
c
c start main MMC steps
write (12,171)
171 format (/,1x,'*** start main monte carlo cycles ***',/)
c
c entering the main loop
nc1=0
do 400 nout=1,noutf
nsub1=0
c
c entering the subdnamic loop
do 250 nstep=1,nsubav
nc1=nc1+1
write (*,172) nout,nstep
172 format (1x,'nout =',i4,2x,'nstep =',i4)
call mc
write(19,*) x(1,1),x(2,1),x(3,1)
c write(21,*) v(1,1),v(2,1),v(3,1)
call bring
nsub1=nsub1+1
c
c these are for the subaverages
qfsd(nsub1,1)=petot
c qfsd(nsub1,2)=t
c aketot=1.5*boltz*t
c etot=petot+aketot
c qfsd(nsub1,3)=aketot
c qfsd(nsub1,4)=etot
qfsd(nsub1,5)=p
c
c do 9989 jj = 1,npart
c write(15,179) x(1,jj),x(2,jj),x(3,jj)
c write (16 ,179) v(1,jj),v(2,jj),v(3,jj)
c 9989 continue
c
c write(15,*) 'nc1 = ', nc1
write(15,179) x
c write(16,179) v
179 format(3f12.5)
c
c saving configurations in every 1000 steps
if ((nc1/1000*1000).eq.nc1) then
do 190 i=1,ntot
i3=3*(i-1)
do 180 j=1,3
x0sp(i3+j)=x01(j,i)
xsp(i3+j)=x(j,i)
vsp(i3+j)=v(j,i)
180 continue
190 continue
c write (13,*) x0sp
write (13,*) xsp
c write (13,*) vsp
c rewind 13
endif
c
c for calculating mean square displacements
c run the diffu.f and msdp.f programs
difsq=0.0
do 200 i=1,ntot
rtsq=(x(1,i)*x(1,i)+x(2,i)*x(2,i)+x(3,i)*x(3,i))
rt=sqrt(rtsq)
r0sq=(x01(1,i)*x01(1,i)+x01(2,i)*x01(2,i)+x01(3,i)*x01(3,i))
r0=sqrt(r0sq)
delrtr0=rt-r0
difsq=difsq+delrtr0*delrtr0
200 continue
difsq=difsq/float(ntot)
c write (15,201) nc1,difsq
201 format (i10,2x,f12.5)
c
250 continue
c end of the subdynamic loop:
c
c write temperature as a check
c write (12,251) nout,t
c write ( *,251) nout,t
c 251 format (/,1x,'nout =',i4,/,1x,'temperature =',f10.3)
c
c write the subaverages
call avsd(nsub1,nq)
c write (12,252) nout
252 format (/,5x,'nout =',i4)
c write (12,253)
253 format (5x,'i',8x,'sav(i)',7x,'ssdv(i)')
c do 260 i=1,nq
sav1(nout,1)=sav(1)
c write (12,263) sav(1),ssdv(1)
c 260 continue
263 format (2x,e12.4,2x,e12.4)
c
400 continue
c end of the main loop
c
c transferring subaverages to cumulative average
do 420 nout=1,noutf
do 410 i=1,nq
temp=sav1(nout,i)
qfsd(nout,i)=temp
410 continue
420 continue
c
c write the final averages
call avsd(noutf,nq)
write (12,421)
421 format (/,1x,'*** final averages over the entire simulation ***')
write (12,422)
422 format (5x,'i',8x,'sav(i)',7x,'ssdv(i)')
do 430 i=1,nq
write (12,431) i,sav(i),ssdv(i)
430 continue
431 format (2x,i4,2x,e12.4,2x,e12.4)
c
c radial distribution functions
call paircf
rho = float(ntot) / (el * el * el)
sum = 0.
write(14,*) ' r g(r) 4 pi r * r * g(r) n(r)'
do 440 i=1,maxbin
rr=float(i)*delr
fpr2gr = rho * 4.0 * 3.1415 * rr * rr * rdf(i)
sum = sum + fpr2gr * delr
write (14,441) rr,rdf(i),fpr2gr, sum
440 continue
441 format (4f12.4)
c
c look at the final configuration
write (12,442)
442 format (/,1x,'*** look at the final configuration ***',/)
c call tmprtr
c write (12,443) t
c 443 format (5x,'final temperature =',f10.3)
c
write (12,444)
444 format (/,1x,'*** list final forces ***',/)
write (12,445)
445 format (9x,'n',10x,'fx',10x,'fy',10x,'fz',10x,'f',/)
call forcal
do 460 n=1,ntot
sum=0.0
do 450 i=1,3
sum=sum+f(i,n)*f(i,n)
450 continue
fmag=sqrt(sum)
write (12,461) n,f(1,n),f(2,n),f(3,n),fmag
460 continue
461 format (i10,4f12.2)
c
c do 480 i=1,ntot
c i3=3*(i-1)
c do 470 j=1,3
c xsp(i3+j)=x(j,i)
c vsp(i3+j)=v(j,i)
c 470 continue
c 480 continue
c
write (12,481)
481 format (/,1x,'final positions')
do 490 i=1,ntot
write (12,491) i,x(1,i),x(2,i),x(3,i)
490 continue
491 format (i5,2x,3f10.3)
c
c write (12,492)
c 492 format (/,1x,'final velocities')
c do 500 i=1,ntot
c write (12,501) i,v(1,i),v(2,i),v(3,i)
c 500 continue
c 501 format (i5,2x,3f10.3)
c
write (12,502) q1
502 format (/,1x,'random number =',f19.16)
c
c write (13,*) x0sp
write (13,*) xsp
c write (13,*) vsp
rr1= real(nacc)
rr2 = real(ntot)
rr3 = real(noutf*nsubav)
ratio = rr1 / (rr2 * rr3)
write (13,*) 'nc1, nacc, ratio ', nc1,nacc,ratio
c
q1=rannum(0)
call savern(q1)
c
write (16,101) irstrt,nrm1
write (16,102) nsubav,noutf,ntot,maxbin
write (16,103) t0,sstep,char,el,delr,q1
do 897 i=1,ntot
write (16,121) (x(k,i),k=1,3)
897 continue
c
close (11,status='keep')
close (12,status='keep')
close (13,status='keep')
close (14,status='keep')
close (15,status='keep')
close (16,status='keep')
stop
end
c
c *****************
subroutine forcal
c *****************
c calculates the forces on particles
implicit real*8(a-h,o-z)
common/com1/x01(3,64),x(3,64),v(3,64),f(3,64)
common/com2/el,xhl,delr
common/com3/ntot,nc1,maxbin
common/com4/amasar,boltz,delt,e2solv,petot
common/com5/con1,t0,t,p
c
dimension xxx(3)
c
c initialise the potential energy
petot=0.0
c
c initialise the forces
do 12 n=1,ntot
do 11 i=1,3
f(i,n)=0.0
11 continue
12 continue
c
c sigma and epsilon parameters for argon
sigma=3.4
eps=120.0*boltz
c
c argon-argon pair interactions
nn1=ntot-1
do 16 n=1,nn1
np1=n+1
do 15 m=np1,ntot
rsqnm=0.0
do 13 j=1,3
dxx=x(j,m)-x(j,n)
c periodic boundaries
xxx(j)=dxx-el*anint(dxx/el)
rsqnm=rsqnm+xxx(j)*xxx(j)
13 continue
rss=sqrt(rsqnm)
c
c the lennard-jones potential (u(r))
mpn=m+n
sgn=1.0
if ((mpn/2)*2.ne.mpn) sgn=-1.0
pecon1=4.0*eps*((sigma/rss)**12)
pecon2=4.0*eps*((sigma/rss)**6)
pot=pecon1-pecon2
petot=petot+pot+sgn*(e2solv/rss)
c petot has to be evaluated for the old positions and the new
c randomly generated positions
c
c force on the particle=-du/dr
for1=(48.0*eps*(sigma**12))/(rss**13)
for2=(24.0*eps*(sigma**6))/(rss**7)
temp1=(for1-for2)/rss
temp2=sgn*e2solv/(rsqnm*rss)
c
do 14 i=1,3
temp3=xxx(i)*(temp1+temp2)
f(i,m)=f(i,m)+temp3
f(i,n)=f(i,n)-temp3
14 continue
15 continue
16 continue
c
c compute the pressure from the virial
virial=0.0
do 18 n=1,ntot
sum=0.0
do 17 i=1,3
sum=sum+(x(i,n)*f(i,n))
17 continue
virial=virial+sum
18 continue
pvirial=virial/3.0
p=pvirial/(el*el*el)
return
end
c
c **************************
subroutine verlet (n,tcor)
c **************************
c generates a point in the phase space
implicit real*8(a-h,o-z)
common/com1/x01(3,64),x(3,64),v(3,64),f(3,64)
common/com2/el,xhl,delr
common/com3/ntot,nc1,maxbin
common/com4/amasar,boltz,delt,e2solv,petot
common/com5/con1,t0,t,p
c
if (nc1.eq.1) go to 20
c
c when both x01 and x are known
do 10 i=1,3
temp=x(i,n)
x1=tcor*(x(i,n)-x01(i,n))
x01(i,n)=temp
x(i,n)=x(i,n)+x1+(2.0*con1*f(i,n))
v(i,n)=(x(i,n)-x01(i,n))/delt
10 continue
go to 40
c
c when x01 is not known
20 continue
do 30 i=1,3
temp=x(i,n)
x(i,n)=x(i,n)+(tcor*v(i,n)*delt)+(con1*f(i,n))
x01(i,n)=temp
v(i,n)=(x(i,n)-x01(i,n))/delt
30 continue
c
40 continue
return
end
c
c *****************
subroutine tmprtr
c *****************
c calculates temperature of the configuration
implicit real*8(a-h,o-z)
common/com1/x01(3,64),x(3,64),v(3,64),f(3,64)
common/com3/ntot,nc1,maxbin
common/com4/amasar,boltz,delt,e2solv,petot
common/com5/con1,t0,t,p
c
dimension te(150)
c
temp1=amasar/(3.0*boltz)
c
c calculate temperature from kinetic energy
c sum1=0.0
c do 120 n=1,ntot
c sum2=0.0
c do 110 i=1,3
c
c sum2=sum2+v(i,n)*v(i,n)
c 110 continue
c te(n)=sum2*temp1
c sum1=sum1+te(n)
c 120 continue
c c1=sum1
c t=sum1/float(ntot)
c
c arranging the temperatures
c do 140 n=2,ntot
c mlast=n-1
c do 130 m=1,mlast
c if (te(m).lt.te(n)) go to 130
c xxx=te(m)
c te(m)=te(n)
c te(n)=xxx
c 130 continue
c 140 continue
c tmin=te(1)
c tmax=te(ntot)
c
c write (12,141) tmin,tmax,t
c 141 format (/,1x,'tmin =',f10.3,/,1x,'tmax =',f10.3,
c 1 /,1x,'taver =',f10.3)
return
end
c
c *****************
subroutine mc
c *****************
c this is the Metropolis Monte Carlo algorithm
implicit real*8(a-h,o-z)
common/com1/x01(3,64),x(3,64),v(3,64),f(3,64)
common/com3/ntot,nc1,maxbin
common/com5/con1,t0,t,p
common/com4/amasar,boltz,delt,e2solv,petot
common/com8/sstep,nacc
dimension disp(3)
c do sequential MC moves for all the particles
do 10 k=1,ntot
call forcal
potold = petot
do 5 m=1,3
q1 = rannum(0)
call savern(q1)
disp(m) = (q1 - 0.5) * sstep
x(m,k) = x(m,k) + disp(m)
c write(*,*) x(m,k), disp(m)
5 continue
call forcal
potnew = petot
c accept move if potnew < potold or if
c exp (-unew/kT)/ exp (-uold/kT) is greater than a random number
term1 = potnew/(boltz * t0)
term2 = potold/(boltz * t0)
if (term1 .le. term2) then
nacc = nacc + 1
go to 9
endif
ratio = exp(-term1 + term2)
q1 = rannum(0)
call savern(q1)
c write(*,*)potold,potnew, term1,term2,ratio,q1
if(ratio .gt. q1) then
nacc = nacc + 1
else
do 7 m = 1,3
7 x(m,k) = x(m,k) - disp(m)
endif
9 continue
10 continue
call hisdat
c call tmprtr
return
end
c
c **************************
subroutine avsd (ndata,nq)
c **************************
c calculates averages and standard deviations
implicit real*8(a-h,o-z)
common/com7/sav(5),ssdv(5),qfsd(1000,5),sav1(100,5)
c
do 120 i=1,nq
accum=0.0
do 110 j=1,ndata
accum=accum+qfsd(j,i)
110 continue
sav(i)=accum/float(ndata)
120 continue
c
do 140 i=1,nq
xx=0.0
do 130 j=1,ndata
xx=xx+(qfsd(j,i)-sav(i))**2
130 continue
ssdv(i)=sqrt(xx/float(ndata-1))
140 continue
return
end
c
c *****************
subroutine paircf
c *****************
c calculates the pair correlation functions
implicit real*8(a-h,o-z)
common/com2/el,xhl,delr
common/com3/ntot,nc1,maxbin
common/com6/hist(100),rdf(100)
c
pi=4.0*atan(1.0)
vol=el*el*el
const=4.0*pi*(real(ntot)/vol)/3.0
do 110 nbin=1,maxbin
rlower=real(nbin-1)*delr
rupper=rlower+delr
fideal=(rupper**3)-(rlower**3)
rdf(nbin)=hist(nbin)/real(nc1)/real(ntot)/(const*fideal)
110 continue
return
end
c
c *************************
subroutine gauss (s,am,v)
c *************************
implicit real*8(a-h,o-z)
c
c ix = odd integer less than 9 digits
c s = standard deviation of normal distribution
c am = mean of the normal distribution
c v = value of the computed normal random variable
c
a=0.0
do 50 i=1,12
q1=rannum(0)
call savern(q1)
a=a+q1
50 continue
v=(a-6.0)*s+am
return
end
c
c *******************
function rannum (i)
c *******************
implicit double precision (q)
double precision rannum
common/cran/qbase,qa1,qa2,qb1,qb2
c
qd2=qa2*qb2
qe2=dint(qd2/qbase)
qc2=qd2-qbase*qe2
qb1=dmod(qe2+dmod(qa1*qb2,qbase)
1 +dmod(qa2*qb1,qbase),qbase)
qb2=qc2
j=i+1
rannum=qb1/qbase
return
end
c
c *********************
subroutine savern (q)
c *********************
implicit double precision (q)
common/cran/qbase,qa1,qa2,qb1,qb2
q=(qb1+qb2/qbase)/qbase
return
end
c
c ********************
subroutine setrn (q)
c ********************
implicit real*8(q)
common/cran/qbase,qa1,qa2,qb1,qb2
qa1=2057713.0
qa2=16676923.0
qbase=2**24
if (q.ge.1.0.or.q.le.0.0) call ranrn(q)
qc=dint(qbase*(qbase*q))
qb1=dint(qc/qbase)
qb2=qc-qb1*qbase
qb1=dmod(qb1,qbase)
qb2=dint(qb2/2.0)*2.0+1.0
return
end
c
c ********************
subroutine ranrn (q)
c ********************
implicit real*8(q)
double precision rannum
if (abs(q-0.5).lt.0.5) go to 10
c
i1=5
i2=10
i3=1985
t0=0.0
t1=24.0
q1=(i1/13.0)+(i2/32.0)+(i3/100.0)+(t1/86400.0)
q1=mod(q1,1.d0)
call setrn(q1)
c
c randomize twice
q2=rannum(0)
q2=rannum(0)
c
c now find seed the and print it
5 call savern(q)
write (12,6) q
6 format (/,1x,'random number seed in ranrn =',f19.16)
return
10 call setrn(q)
go to 5
end
c
c This subroutine is to bring those particles whose coordinates
c go beyond the box-length into the box
subroutine bring
implicit real*8 (a-h,o-z)
common/com1/x01(3,64),x(3,64),v(3,64),f(3,64)
common/com2/el,xhl,delgr
common/com3/ntot,nc1,maxbin
c
c
do 10 j=1,ntot
do 5 i = 1,3
m = int ( x(i,j) / xhl )
if (m.ne.0) then
xx = m * el
x(i,j) = x(i,j) - xx
x01(i,j) = x01(i,j) - xx
endif
5 continue
10 continue
return
end
c *****************
subroutine hisdat
c *****************
c calculates the forces on particles
implicit real*8(a-h,o-z)
common/com1/x01(3,64),x(3,64),v(3,64),f(3,64)
common/com2/el,xhl,delr
common/com3/ntot,nc1,maxbin
common/com6/hist(100),rdf(100)
c
c
dimension xxx(3)
c argon-argon pair distances
nn1=ntot-1
do 16 n=1,nn1
np1=n+1
do 15 m=np1,ntot
rsqnm=0.0
do 13 j=1,3
dxx=x(j,m)-x(j,n)
c periodic boundaries
xxx(j)=dxx-el*anint(dxx/el)
rsqnm=rsqnm+xxx(j)*xxx(j)
13 continue
rss=sqrt(rsqnm)
c
c pair histograms for rdf
nbin=int(rss/delr)+1
if (nbin.le.maxbin) then
hist(nbin)=hist(nbin)+2.0
endif
c
c
15 continue
16 continue
c
return
end
Thanks
Sonanki
Regarding submission of assignment 6
Those who are facing problem in assignment submission (assignment 6), please follow the instructions,
Following is the procedure. Since IITB NPTEL is informed of this, the rest of the process is fine.
Following is the procedure. Since IITB NPTEL is informed of this, the rest of the process is fine.
1. Please mail your assignment to the 'course email ID', which is noc18-cy13@nptel.iitm.ac.in
2. We will check the assignment and note down the marks to be awarded. Also we will note down either the email ID or the registration number or the full name of the student. Any one identification is enough.
3. We will make this list of marks and send it to NPTEL, asking them to update these marks for assignment 6, since the students could not submit it due to some technical glitch and the instructor has permitted the submission.
NPTEL will accept the marks and update it from their end.
Thanking you and again apologizing for the inconvenience,
Regards,
Sonanki
Computational Chemistry and Classical Molecular Dynamics : Hall ticket for October 07, 2018 NPTEL Online Certification exams is now available for download
Dear Candidate:
1. If you have registered and paid successfully for the October 07 NPTEL Online certification exams, your Admit Card/Hall ticket is now available at http://nptelonlinecourses.iitm.ac.in/
Login with your registered Google-enabled account email id (used to access the course on the portal and used for registering for the exam) and its password to access the link. Click on the download tab under the hall ticket for the Oct 7 exams, from the link.
2. You can also download it from the alternate link given below:
Please try to access both the links to download your hall ticket: if you are not able to find your hall ticket in both the links, kindly write to us at noc@nptel.iitm.ac.in
Note that you will be able to login here, only if you have a valid registration for exams on October 07, 2018.
Please download hall ticket, take a print out and along with a original ID card, carry it with you to the exam venue (The exam centre address is displayed in the hall ticket). Read all instructions given in the admit card/ hall ticket carefully and follow them.
In case you don't get the hall tickets for any particular course, please write to noc@nptel.iitm.ac.in .
IMPORTANT:
1. Change of shift, course, exam center, exam city is NOT POSSIBLE.
2. You WILL NOT BE ALLOWED to write the exam if you are showing up at the exam center which is not allocated to you by mistake or by intention.
3. Candidates will not be allowed to write the exam without Hall ticket and proper id proof. Proof on the mobile phones or soft copy of hall ticket is NOT PERMITTED.
NPTEL Team wishes you the very best for the certification exam.
CCCMD: Week 8 Lecture Videos and Assignment 8 are now open
Hi all!
Week 8 lecture videos and assignment 8 are now open. The deadline for assignment 8 is Wednesday, October 3, 2018, 23:59 IST.
Regards,
VSI
CCCMD: Assignment 1-5 Solutions are open
Hi all!
Week 1 - 5 assignment solutions are now open.
Regards,
VSI
Exam and Certificate Format : Computational Chemistry and Classical Molecular Dynamics
Dear Learners,
Type of exam: Paper and pen Exam
You will have to appear at the allotted exam centre and produce your Hall ticket and Government Photo Identification Card(Example: Driving License,Passport, PAN card, Voter ID, Aadhaar-ID with your Name, date of birth, photograph and signature) for verification and take the exam in person. You can find the allotted exam center details in the hall ticket.
The hall ticket will be available for download tentatively around 24 - 26th Sep 2018. We will notify the same through email.
The question paper will be printed and given to you. You will have to write your answers on sheets of paper - attach the question paper to the answer sheets and submit. Papers will be sent to the faculty for evalaution.
FINAL CERTIFICATE:
The final score = 25% assignment score + 75% final certification exam score.
The final score will determine if you will/will not receive a certificate.
1. Final score < 40%: NO certificate
2. Final score between 40% -59%: Certificate of type "Successfully completing the course"
3. Final score between 60% -89%: Certificate with tag "Elite" printed at the top
4. Final score of 90% and above: Certificate with "Elite" tag and the gold medal printed on it.
-NPTEL Admin
CCCMD: Week 7 Lecture Videos and Assignment 7 are now open
Hi all!
Week 7 lecture videos and assignment 7 are now open. The deadline for assignment 7 is Wednesday, 26 September, 2018, 23:59 IST.
Regards,
VSI
Regarding live session of CCCMD course on 16th September 2018
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We are having a live session on 16th September 2018, Sunday for CCCMD course from 11.00 am to 1.00 pm.
Kindly, check the youtube link for "Computational Chemistry and Classical Molecular Dynamics" scheduled on 16th Sept 2018 at 11:00 AM
Kindly, check the youtube link for "Computational Chemistry and Classical Molecular Dynamics" scheduled on 16th Sept 2018 at 11:00 AM
Youtube Link: https://www.youtube.com/watch?
Please fill in the feedback form also where you can ask your question and doubt to us, the link is given below,
Google Form Link : https://docs.google.com/forms/
Google Form Link : https://docs.google.com/forms/
Thank you
Sonanki
Sonanki
Regarding Live Session for CCCMD course on 16th September 2018
Hello all,
We are having a live session on 16th September 2018, Sunday for CCCMD course from 11.00 am to 1.00 pm.
Kindly, check the youtube link for "Computational Chemistry and Classical Molecular Dynamics" scheduled on 16th Sept 2018 at 11:00 AM
Kindly, check the youtube link for "Computational Chemistry and Classical Molecular Dynamics" scheduled on 16th Sept 2018 at 11:00 AM
Youtube Link: https://www.youtube.com/watch?
Please fill in the feedback form also, the link is given below,
Google Form Link : https://docs.google.com/forms/
Google Form Link : https://docs.google.com/forms/
Thank you
Sonanki
Sonanki
CCCMD: Week 6 Lecture Videos and Assignment 6 are now open
Hi all!
Week 6 lecture videos and assignment 6 are now open.
Regards,
VSI
Assignment submission
Dear Learners,
Please try to submit your assignments within due date in the portal, if you do not do it then we won't be able to evaluate it and it will reflect in your grades.
Thanks
Sonanki
NPTEL: regarding exam form being down - 3 Sep 2018 - 9.30 am
Dear Learners,
We are happy to announce that the Exam Registration form is working fine now.
We are happy to announce that the Exam Registration form is working fine now.
For Oct 7 exams, candidates can register till 11: 00 pm today (Sep 3, Monday).
For Oct 28 exams, as per the previous schedule, candidates can register for exams till (Sep 17, Monday)
Thanks & Regards,
Sonanki
Sonanki
CCCMD: Week 5 Lecture Videos and Assignment 5 are now open
Hi!
Week 5 lecture videos and assignment 5 are now open. Kindly check.
Regards,
VSI
Exam Registration extended till Sep 3, 2018!!
Dear Learners
We have received requests from colleges and learners in Kerala to extend the exam form and hence it is being extended till 3 September 2018 10am. Payment can be done till 4 September 2018 10am. This is for courses that have exams on 7 October 2018.
We are facing some problem with the exam form currently. Our team is working on fixing it. Apologies for the inconvenience. So please do login and try later on the day today.
-NPTEL Team
CCCMD: Week 4 Lecture Videos and Assignment 4 are now open
Hi all!
Week 4 Lecture Videos and Assignment 4 are now open. The due date for Assignment 4 is Wednesday, September 5, 2018, 23:59 IST.
Regards,
VSI
Regarding assignment submission
Dear all,
While you all submit your assignments online, please rename it to "yourname_CCCMD_week_". It makes our job of evaluation easy. If it's a week 2 assignment, rename it to "yourname_CCCMD_week2"
Thank you,
Sonanki
Computational Chemistry and Classical Molecular Dynamics : Due dates for Assignment 2 and 3 Extended!!
Dear Learners
In view of the large scale flooding in Kerala, we are getting multiple requests from colleges through emails and forum requests. So we have decided to extend the deadline of the assignments.
Deadline for Assignment 2 and 3 has been extended till Sep 5, 2018.
CCCMD: Week 3 lecture videos and Assignment 3 are now open
Hi all!
Week 3 lecture videos and Assignment 3 are now open.
The deadline for Assignment 3 is Wednesday, 29 August, 2018, 23:59 IST.
Regards,
VSI
CCCMD: Week 2 lecture videos and Assignment 2 are now open
Hi all!
Week 2 lecture videos and assignment 2 are now open.
The deadline for assignment 2 is Wednesday, August 22, 2018, 11.59 PM.
Regards,
VSI
Computational Chemistry and Classical Molecular Dynamics : NPTEL signs MOU with AICTE for Faculty Development Program
Dear Learners
All India Council for Technical Education (AICTE) the statutory body and a national-level council for technical education, under Department of Higher Education, Ministry of Human Resource Development and NPTEL have signed an MOU on July 24, 2018 whereby advanced NPTEL online certification courses are approved for Faculty Development Programme (FDP) by AICTE.
According to the above notification, the course "Computational Chemistry and Classical Molecular Dynamics" is approved for Faculty Development Programme (FDP) by AICTE.
Hope this benefits faculty in more ways and we invite you to participate and enjoy the process of learning through NPTEL.
For more details please visit: http://nptel.ac.in/AICTE_FDP/
NOTE: The AICTE FDP is applicable from Jul-Dec 2018 semester onward. This will NOT be applicable to previously completed NPTEL Certification Courses.
-NPTEL Team
CCCMD: Week 1 Lecture videos and Assignment 1 are open
Hi all!
Week 1 lecture videos and assignment 1 now open. The deadline for week 1 assignment 1 is Wednesday, 22 August, 2018, 11.59 PM.
Note that there is Assignment 0, that you are free to attempt. It is only for checking your prerequisites and will NOT count towards your final grade in the course.
Regards,
VSI
Progressive Web App (PWA) for NPTEL Online Certification Courses
Dear Learners
We have launched the PWA version of the onlinecourses portal, that is mobile friendly. Login and see the view for the courses you have enrolled to. It will work better with chrome.
NOTE: Mobile App won't allow you to join the courses and submit the assignments. This can be done only through desktop for now.
Step 1: Goto https://onlinecourses.nptel.
Step 2: Allow notifications when it prompts.
Step 3: Add it to the Home screen when it prompts / Add to home screen from chrome settings.
Step 4: Login with your enrolled id.
Here is the link for the short video: https://youtu.be/CPpVacKtHTw
We are enclosing an online feedback form and would request you to spare some of your valuable time to input your observations on this. Your esteemed input will help us in serving you better.
Here is the link for the Feedback form: https://goo.gl/ScLq3m
In case of any queries please write to us at : nptelexam@nptel.iitm.ac.in
-NPTEL Team
Reminder-1: REGISTER TODAY - CERTIFICATION EXAM FORM IS NOW OPEN!
Dear Learner:
Here is the much-awaited announcement on registering for the October 2018 certification exam. The registration for the certification exam is open only to students who have enrolled in the course. If you want to register for the exam for this course, login using the same email id used to enroll to the course.
Till the start date of the course, every Monday and Thursday at 5pm, we will sync the enrollment data on the exam form. If you enroll in between, please wait till the nearest Monday/Thursday to register for the exam. Once the enrollment is closed, the enrollment data will be completely loaded and you can register any time.
Dates of exam: October 07, 2018
Exam Session time: Forenoon: 9.00 AM -12.00 PM ; Afternoon: 2.00 PM - 5.00 PM
Examination Cities: Click here to access the list of exam cities: http://nptelonlinecourses.
Registration fees: Rs 1100/- per course exam
(Students belonging to the SC/ST category can avail a 50% fee waiver - please select Yes for the SC/ST option and upload the correct Community certificate)Students belonging to the PwD category with more than 40% disability can avail a 50% fee waiver - please select Yes for the option and upload the relevant Disability certificate.)
Last date for registration: August 27, 2018 10.00 Am (Monday) .
Mode of payment: Online payment - debit card/credit card/net banking or via SPOC of college
HALL TICKET:
The hall ticket will be available for download tentatively in the end of September 2018. We will confirm the same through an announcement once it is published.
Final score on certificate: 25% of assignment score + 75% of certification exam score.
Award of certificate: Hard and soft copy of Certificate will be awarded only to those candidates who register for the exam, attend the certificate examination and whose Final score >= 40%
Please check the Announcements section of your course for further details on this.
The final score, assignment score and exam score will be printed on the certificate. The certificate will also have a link to the NPTEL website (http://nptel.ac.in/noc), where on logging in, your scores and e-certificate will be available for verification (Appropriate announcements will be made). Please do regularly submit assignments to get a good final score.
IMPORTANT NOTES
1) FOR CANDIDATES WHO WOULD LIKE TO WRITE MORE THAN 1 COURSE EXAM:- you can add or delete courses and pay separately – till the date when the exam form closes. No changes will be entertained after that. You can register for a maximum of 4 course exams ( 2 on Oct 7 and 2 on Oct 28. Same day of exam – you can write exams for 2 courses in the 2 sessions. Same center will be allocated for both the sessions).
2) FOR CANDIDATES WHO ARE PAYING VIA THE LOCAL CHAPTER OF YOUR COLLEGE:-
1. In the exam form, you will fill all the details and also upload photo, signature.
2. Ensure that you had selected your college name correctly from the drop-down list in the form.
3. Payment of exam fees - click on the tab - 'PAY VIA SPOC'.
The SPOC has to now confirm to NPTEL that he/she will pay fees on your behalf.
If the SPOC says NO, you will be intimated via email.
Then it becomes your responsibility to come back to the exam form and make the payment.
If you do not pay the exam fees within the prescribed time, you will not be able to write the exam.
Please read the instructions carefully before submitting the form.
In case of any queries please write to us at noc@nptel.iitm.ac.in
Thanks & Regards,
NPTEL TEAM
Welcome to NPTEL Online Course: Computational Chemistry and Classical Molecular Dynamics
Dear student
Welcome to NPTEL Online Courses and Certification!
Thank you for signing up for our online course "Computational Chemistry and Classical Molecular Dynamics". We wish you an enjoyable and informative learning experience.
The course will begin on 6th August 2018. When content is released on the portal, you will get an email alerting you. Please watch the lectures, follow the course regularly and submit all assessments and assignments before the due date. Your regular participation is vital for learning.
We will open registration for the exam soon after the course starts. A form has to be filled and the certification exam has a fee, which needs to be paid at the time of registration. Everyone who has signed-up for the course, including those who do not register for the exam, will continue to have access to the course contents.
There are two sections on the portal apart from the course content and assignment sections:
• The announcement list which will only have messages from course instructors and teaching assistants - regarding the lessons, assignments, exam registration, hall tickets etc.
• The Ask a Question which is for everyone to ask questions and interact - If you have any questions regarding the technical content in the lectures, any doubts in the assignments or any question related to the exam, registration, hall tickets, results, etc, kindly write about this in the forum and the course instructor/TA will respond to it. Please use this well and participate to benefit from the course.
Details regarding the course:
Name of the course: Computational Chemistry and Classical Molecular Dynamics
Course url: https://onlinecourses.nptel.ac.in/noc18_cy13/
Course duration : 8 weeks
Date of exams: OCTOBER 7, 2018
Time of Exams: Morning session 9am to 12 noon; Afternoon session: 2pm to 5pm
Exam for this course will be available in both morning & afternoon sessions.
Final List of exam cities will be available in exam registration form.
Exam registration url - Will be announced shortly
Once again, thank you for your interest in our online courses and certification. Happy learning - NPTEL team.
