Re: [AMBER] barosts command in amber 12

From: Jason Swails <jason.swails.gmail.com> Date: Sun, 5 Apr 2015 20:33:52 -0400

--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
> On Apr 5, 2015, at 2:04 PM, Chris Gaughan <clgaughan68.hotmail.com> wrote:
> 
> Hello all,
> I am performing the production simulation of the Lipid force field tutorial. I am running amber 12 but got the an error message that has to do with the 'barostat' part of the .in file. Is there something wrong with using this command in amber 12?
> Lipid production 303K 125ns
> &cntrl
>  imin=0,
>  ntx=5,
>  irest=1, 
>  ntc=2,
>  ntf=2,
>  tol=0.0000001,
>  nstlim=62500000,
>  ntt=3,
>  gamma_ln=1.0,
>  temp0=303.0,
>  ntpr=5000,
>  ntwr=500000,
>  ntwx=5000,
>  dt=0.002,
>  ig=-1, 
>  ntb=2,
>  ntp=2,
>  cut=10.0,
>  ioutfm=1,
>  ntxo=2,
>  barostat=2,
> /
> Thanks,Chris                         
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