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

From: Vlad Cojocaru <Vlad.Cojocaru.eml-r.villa-bosch.de>
Date: Mon, 03 Mar 2008 20:26:50 +0100

Dear Sudha,

You can use ntp=1 but with a very high relaxation time for the pressure
(taup much longer than your simulation time)

Best
vlad

Sudha Mani Karra wrote:

> Dear Amber Users,
> Can anyone help me out in explaining how we can write the
> pressure in the md.out file in a NVT simulation.
> Usually it writes the pressure = 0.0 in the case of NVT simultaion.
> below is the output line from the md.out file.
> NSTEP = 500 TIME(PS) = 2041.000 TEMP(K) = 289.50 *PRESS
> = 0.0
>
> *Thanks
> Sudha
> 


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Received on Wed Mar 05 2008 - 06:07:22 PST
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