[gmx-users] Measuring dihedral energy of various selections

[David van der Spoel]

Berk Hess wrote:
> 
> 
> 
>> From: Erik Marklund <erikm at xray.bmc.uu.se>
>> Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>> Subject: Re: [gmx-users] Measuring dihedral energy of various selections
>> Date: Fri, 18 Aug 2006 14:05:18 +0200
>>
>> Just from the top of my head, couldn't you just make a new mdp- and a
>> tpr-file with different energy groups and then use mdrun -rerun on the
>> old trajectory?
> 
> No, energy groups only work for non-bonded interactions.
> 
> You could remove or comment out all the dihedrals in the topology
> that you do not want and then do mdrun -rerun

you may also need to check the 1-4 interactions, depending on the 
problem which you did not mention.

> 
> Berk.
> 
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the www 
> interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


-- 
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++