On Tue, Feb 28, 2017, 吴萌 wrote:
>
> what confused me is the pressure that kept in zero all the production
> MD process. My original plan is to run it at 1 bar.
>
> Here is my prod.in:
> production MD
> &cntrl
> imin=0, ntx=5, irest=1,
> ntc=2, ntf=2, tol=0.0000001,
> nstlim=25000000, ntt=3, gamma_ln=1.0,
> temp0=303.0,
> ntpr=5000, ntwr=500000, ntwx=5000,
> dt=0.002, ig=-1,
> ntb=2, cut=10.0, ioutfm=1, ntxo=2,
> ntp=3, barostat=2,
> csurften=3, gamma_ten=0.0, ninterface=2,
> /
> /
> &ewald
> skinnb=3.0,
> /
The Monte Carlo barostat (barostat=2) does not actually compute the
instantaneous pressure (unlike the Berendsen barostat), so there is nothing
to print out. (It would probably be better to print nothing that to print
a zero pressure....developers?)
>
> I have tried add ‘press0=1.0’ after 'temp0' in above .in file,
This is spelled incorrectly: the variable you want is "pres0".
....dac
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Received on Tue Feb 28 2017 - 05:30:06 PST
