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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