[gmx-users] how to calculate internal energy for energygroups?

[David van der Spoel]

Robert Johnson wrote:
> Hi Marc,
> The only way I know how to do this is to make a copy of the topology
> file that ONLY contains the bonded terms that you want. Then use the
> mdrun -rerun option to recalculate the bonded energies for those
> terms. You must do this because I think that bonded energies are only
> written for the entire system - not for individual energy groups.
> Someone correct me if I'm wrong.
> Bob Johnson
> 
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Unfortunately this is correct. It is on the todo list for 4.0.

-- 
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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