[AMBER] Add potential energy term

From: William Cantara <wcantara.gmail.com>
Date: Tue, 13 Aug 2013 12:24:45 -0400

AMBER users,

Is there a way to add a potential energy term to an MD simulation? I would
like to do something similar to Targeted MD except that I would like to use
a fit with experimental data rather than RMSD from a reference structure.
The difference between the fit with experimental data and that calculated
from the current coordinates would then be used with a weighting factor to
introduce an energy penalty. Any help from the community would be
appreciated!

Thanks,

Will
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Received on Tue Aug 13 2013 - 09:30:02 PDT
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