[gmx-users] potential energy

rams rams rams.crux at gmail.com
Fri Sep 18 17:36:30 CEST 2009

I run a regular MD on a peptide with several conformations. I want to
estimate the potential energy of each conformer. When I try using "g_energy"
with the option of "Potential" using the corresponding ".edr" file, I am
getting the average potential energy. But I am thinking that it is the
average potential energy of the system rather than the peptide alone
(correct me if I am wrong). There is no option with "g_energy" to use an
index file. Also I am not sure is there any way I can create the ".edr" file
for the peptide alone ?
Also let me know in case any other command would do the trick ?
Thanks in advance.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090918/9613d777/attachment.html>

More information about the gromacs.org_gmx-users mailing list