AMBER Archive (2008)

Subject: Re: AMBER: Writing pressure in md.out file in NVT simulation

From: Sudha Mani Karra (karra.md_at_gmail.com)
Date: Mon Mar 03 2008 - 14:56:13 CST

Dear David and vlad,
That works!
Thanks a lot.
Sudha

On Mon, Mar 3, 2008 at 1:24 PM, David A. Case <case_at_scripps.edu> wrote:

> On Mon, Mar 03, 2008, Sudha Mani Karra wrote:
>
> > Can anyone help me out in explaining how we can write the
> > pressure in the md.out file in a NVT simulation.
>
> Set ntb=2, ntp=1 and taup=999999.
>
> This will report the pressure, but not actually allow the volume to
> change.
>
> ..dac
>
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