[gmx-users] Total energy of protein only

Hi gmx-users, Can anyone tell me how to find the total energy of the protein only (not the system)? You might try energygrp_excl SOL SOL or energygrp_excl SOL SOL SOL PROTEIN depending on what you want to acheive. THis will take care of all of the nonbonded interactions. Without knowing wha

[gmx-users] Total energy of protein only

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 comparin