[gmx-users] Total energy of protein only

Yoshiko Santoso yoshiko.santoso at gmail.com
Tue Feb 5 18:57:39 CET 2008

Hi gmx-users,

Can anyone tell me how to find the total energy of the protein only (not the

What I've done is I minimized the system first, then I took out the water
from the pdb file, then minimized it again without water, and get the total
energy from the log file.
But when I'm comparing the result to get the delta Emm, the result did not
make any sense.

Can someone help me on this please.

Thank you very much,

Graduate Student
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