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
