Dear Users,
I am trying to do a TIP5P water (216 molecule) simulation in NPT
ensamble at P=1 and at different temperatures starting from 300K to 210K. The
input file i am using for that is of the following structure....
*****************************************************************************
&cntrl
irest = 1, ntx = 7,
ntb = 2, ntp = 1, taup=0.5,
cut = 8.0,
ntf=2, ntc=2, tol=0.000001,
nstlim=200000, ntpr=100,
NTWX=10,NSCM = 1000,NTWR=500,
ntt=1, temp0=300., tautp=0.5,
dt=0.002,
&end
&ewald
skinnb=1.0,
&end
*******************************************************************************
But, I am not getting the density profile of the TIP5P water correctly.
Can anybody please suggest me some useful modification of the above input
file to reproduce the density correctly. Any suggestions will be highly
appreciated.
Thanking you.
Biman Jana
--
" My natural philosophical disposition is not to work on big questions. I
like working on many detailed small problems in this wonderful chemical
garden, while keeping my eyes open for the connections."
Roald Hoffmann
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Received on Fri Apr 18 2008 - 21:15:45 PDT
