[gmx-users] decomposing the energy
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
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.
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