AMBER Archive (2008)

Subject: Re: AMBER: pressure component

From: chengtao_at_sjtu.edu.cn
Date: Tue Dec 16 2008 - 02:42:00 CST

Thanks very much.

Quoting "David A. Case" <case_at_biomaps.rutgers.edu>:

> On Mon, Dec 15, 2008, chengtao_at_sjtu.edu.cn wrote:
>
>> How can I get the pressure components (PressureXX, PressureYY,
>> PressureZZ,PressureYX, pressureZX, pressureZY) during the simulation.
>> Any suggestion should be appreciated.
>
> Look at the prntmd() subroutine in dynlib.f [for sander]. There are values
> for presx,presy,presz. As far as I know, off-diagonal terms like pressureYX
> are not calculated.
>
> ...dac
>
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******************************************************
Cheng Tao

School of Chemistry and Chemical Technology
Shanghai Jiao Tong University
800#, Dongchuan Rd. Shanghai, 200240

E-mail: chengtao_at_sjtu.edu.cn
Tel: 0086-021-54748987 (lab)

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