Hi Marc:
I am not sure about this, because each time after NVT, I found that
my water molecules doesn't stay in the same box, it diffused...... here
is my NVT input file:
heating gradually over 300ps
&cntrl
imin=0,irest=0,ntx=1,
nstlim=300000,dt=0.001,
ntc=2,ntf=2,
cut=10.0, ntb=1,
ntpr=500, ntwx=500,
ntt=3, gamma_ln=2.0,
tempi=0.0, temp0=310.0,
restraintmask=':1-677 & !.H=',
restraint_wt=10.0,
nmropt=1
/
&wt TYPE='TEMP0', istep1=0, istep2=300000,
value1=0.1, value2=310.0, /
&wt TYPE='END' /
On 05/10/2012 09:30 AM, Marc van der Kamp wrote:
> Sounds like something for the VMD mailing list...
> Marc
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Received on Thu May 10 2012 - 01:00:04 PDT
