AMBER Archive (2008)

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

From: Vlad Cojocaru (Vlad.Cojocaru_at_eml-r.villa-bosch.de)
Date: Mon Mar 03 2008 - 13:26:50 CST

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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Dr. Vlad Cojocaru

EML Research gGmbH
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Tel: ++49-6221-533266
Fax: ++49-6221-533298

e-mail:Vlad.Cojocaru[at]eml-r.villa-bosch.de

http://projects.villa-bosch.de/mcm/people/cojocaru/

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