[gmx-users] Free Energy Calculation
magistrpetrus at gmail.com
Thu Sep 30 18:36:42 CEST 2010
>> Hello, dear users!
>> I want to study different components in total free energy.
>> Could you tell me in what gromacs program and in what place exactly force
and energy are calculated?
>I think your question is too general. I don't know whether you've already
done a calculation, are planning one, or want to look at source code. Please
ask a more specific question.
I've already run md and I've got a pmf. Bun I want to split this pmf into
several, each of which corresponds to different components of total force or
energy. So I want to look at source code and try to change them or is
another way to do this?
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