[gmx-users] Ligand Internal energy

Marcelo Depolo marcelodepolo at gmail.com
Thu Sep 6 05:02:06 CEST 2012

But if you could simulate the environment just around the ligand, then you
could calculate H-bond and angles energies in a quantum perspective. The
limitation is the lack of integration time, but that can be avoided using a
frame that corresponds to the average system pose.

Or am I too wrong?
Marcelo Depólo

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