[gmx-developers] Single Point Energy Calculation

Mark Abraham Mark.Abraham at anu.edu.au
Wed Jul 15 05:41:51 CEST 2009

Ilya Chorny wrote:
> I am going to be testing alternative loop conformations and want to know 
> the energy of each conformation.

OK, then simplest is probably to construct a series of such in a faux 
trajectory and do an mdrun -rerun.


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