[gmx-users] using rerun to extract energies for protein fromtrrfile

[Siavoush Dastmalchi]

Hi there,
 
That is what I do. I select just protein group.
 
Siavoush

________________________________

From: gmx-users-bounces at gromacs.org on behalf of Mark Abraham
Sent: Wed 2009/01/14 02:20 ب.ظ
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] using rerun to extract energies for protein fromtrrfile



Siavoush Dastmalchi wrote:
> Dear Mark,
> 
> Many thanks for your kind suggestion. I did all sorts of things as you suggested, however still I get the same error. Here are the commands that I use (I used grompp also to generate different tpr files):
> 
> $ tpbconv -s fullmd.tpr -n index.ndx -o tpxout.tpr
> $ trjconv -f md_traj.trr -n index.ndx -s tpxout.tpr -o trajout.trr
> $ mdrun_d -s tpxout.tpr -o md_prot_final.trr -c md_prot_final.gro -e md_prot.edr -g md_prot.log -rerun trajout.trr
> 
> I am a bit confused and don't know what I am doing wrong. Is there any way to extract coordinates of just protein molecule for different frames and then calculate their energies (this is just a guess)?

Select just the protein group from the index file when using the *conv
utilities? (I haven't actually ever done this procedure, but that's
about how it should work)

Mark
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