[gmx-users] output energies by group

[Mu Yuguang (Dr)]

HI David,
"in the flying" I means I want to output the total potential energy only
for protein part ( total system is protein + solvent)  when simulating
is going on. I want to use that energy for some purpose.
I know when using PME is not easy to get the energy group-decomposition,

But when I use cut-off, there should be a way to do that, is it?
Best regards
Yuguang

Dr. Yuguang Mu
Assistant Professor
School of Biological Sciences
Nanyang Technological University
60 Nanyang Drive  Singapore 637551 Tel: +65-63162885 Fax: +65-67913856
http://genome.sbs.ntu.edu.sg/Staff/YGMu/index.php
 

-----Original Message-----
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of David van der Spoel
Sent: Saturday, August 05, 2006 3:40 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] output energies by group

Mu Yuguang (Dr) wrote:
> Dear all,
> 
>>>How to output energies of different groups during the MD simulation?
>>
>>with g_energy, if you have used energy groups in the simulation...
> 
> 
> No, I mean output the group energies in the flying ( using cut-off,
> during the simulation, not after the simulation), I think I have to
> modify the source code.
> 

What do you mean "in the flying"?

> 
>>Best regards
>>Yuguang
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> 
> 
> 


-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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