[gmx-users] Total energy of protein only

[Yoshiko Santoso]

Hi gmx-users,

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

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,

Yoshiko
Graduate Student
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