Hi all,
I am hoping to run production MD with generalized Born solvation scheme
using following control data.
&cntrl
ntc=2,ntf=2,
cut=300,igb=7,saltcon=0.2,gbsa=1,
ntx=5, irest=1,
nsnb=1,
ntpr=100, ntwx=1000, ntwv=00,
nstlim=500000, t=0.00, dt=0.00100,
ntb = 0,
ntt=1, temp0=300.0, tempi=300.0, tautp=1.0, vlimit=20.0,
nmropt=1
/
&wt type='REST', istep1=000000,istep2=5000, &end
&wt type='END' &end /
I know that N (number of molecules), and T are constant. By default ntp=0
so I am allowing the pressure to vary. What about the volume? Can I
consider it to be constant or changing? The only ensemble I can think of
inluding the resulting trajectory is , in N,V,T . This question might sound
so naive but I really want to get my basics right.
Thank you
Sajeewa Dewage
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Received on Tue Oct 02 2012 - 21:00:03 PDT
