[gmx-users] decomposing the energy

Ramachandran G gtrama at gmail.com
Sat May 14 12:50:45 CEST 2011


Hello gmx users:
      I did 1ns simulation for my system and have the trajectory and energy
files.
Now i want to see the energy of some specific residues. So, i
decompose(separated) the energy groups and edited the mdp file.
Using the mdp file, i created a new tpr file and rerun the mdrun using the
trajectory file. But when i compared the total energy between the old and
new one, it differs a lot.
I am doing some mistakes somewhere. Can anyone help me please. Thanks.
Rama
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110514/9ba5fc5b/attachment.html>


More information about the gromacs.org_gmx-users mailing list