[gmx-developers] Single Point Energy Calculation
ichorny at gmail.com
Tue Jul 14 18:10:08 CEST 2009
I want to write an analysis script that calculates a single point energy
without invoking mdrun. Since, the tpr file contains all the FF and topology
information, is there a function that I can pass the TPR information to that
will return the total PE of the system?
Ilya Chorny Ph.D.
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