From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Tue Jan 31 2006 - 09:55:10 CST
if you want to use NAMD to evaluate a single point energy, just set up
your simulation as normal and have it run for 0 steps (run 0). It will
do an energy evaluation at the inout coordinates, print the results, and
stop. You can also calculate interaction energies between subsets of
your structure using pair interaction calculations
Is this what you needed?
Richard Wood wrote:
> Hi all,
> I'm wondering if it is possible to calculate the "single point" energy
> of a molecule using NAMD?
> Richard L. Wood, Ph. D. Computational Chemist Cockeysville, MD 21030
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