Re: AMBER: pressure component

From: <chengtao.sjtu.edu.cn>
Date: Tue, 16 Dec 2008 16:42:00 +0800

Thanks very much.

Quoting "David A. Case" <case.biomaps.rutgers.edu>:

> On Mon, Dec 15, 2008, chengtao.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
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
> to majordomo.scripps.edu
>



******************************************************
Cheng Tao

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

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


-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo.scripps.edu
Received on Wed Dec 17 2008 - 01:16:08 PST
Custom Search