Re: Equilibration in NPT simulation

From: Kowsar Khajeh (khajeh.k.2005_at_gmail.com)
Date: Wed Jul 04 2018 - 10:46:47 CDT

Hello.
In log file, we have 4types of pressure (GPressAvg,GPress,...). These data
are for each time step. You can extract these data by using different
comments in Linux (for exam; awk comment). After that, if you do average
you will get the mean pressure.
Best

On Thu, Jul 5, 2018, 12:26 AM Mani Kandan <manikandand5110_at_gmail.com> wrote:

> Dear All,
>
> For NPT simulation, I am using Langevin dynamics in
> namd and parameters are given below
> useGroupPressure on
> useFlexibleCell yes
> useConstantArea yes
> langevinPiston on
> langevinPistonTarget 1.01325
> langevinPistonTemp 300
> langevinPistonDecay 300
> langevinPistonPeriod 300
>
> How can I check, If my system reached 1.01325 bar or not? since output
> pressure has many values. Kindly help me in this.
>
>
> Manikandan
>

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