On 5/6/20 6:31 PM, Lei Qian wrote:
Dear users, I know interaction energy calculation is carried out via energygrps setting in mdp file. Because free energy-related settings do not include this energygrps setting, so I think this energygrps setting may NOT be related to free energy settings. Could I ask whether my idea is correct or not?
The two have nothing to do with one another. In general, energygrps shouldn't be used during an MD simulation anyway, and should be treated as an analysis method.
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