> Before doing equilibration, please check this input file below, then comment
> on my input if there are some problems or some parameters are needed.
>
> &cntrl
> imin=0,
> ntxo=1, ntrx=1,
> cut=15.0,
> ntpr=1000, ntwx=1000, ntwe=1000,
> nstlim=50000,
> dt=0.001, nscm=100,nsnb=10,
> ntc=2, ntf=2, tol=0.00001,
> ntx=1, irest=0,
> ntb=2, ntp=1, pres0=1.0, taup=1.0
> scee=1.2,
> ntt=1, ntr=0,
> &end
I recommend looking at the examples for equilibration strategies.
Cut is probably too big - 8 is adequate, 10 is plenty in general.
I forget what the pressure flags mean, but gradual warming with
constant volume may be worth a try, followed by constant pressure
until density equilibrates.
Bill
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Received on Wed May 05 2010 - 14:00:05 PDT
