[gmx-users] Analytic first derivatives with respect to parameters?
leeping at MIT.EDU
Fri Jul 13 18:45:49 CEST 2007
I'm trying to modify the GROMACS source code to obtain analytic
derivatives of the energy and the force with respect to the force field
parameters. The goal of this is to help improve force field fitting /
optimization routines. Before I begin, has this already been done by
anyone? If not, can someone give me a tip on where to actually declare
the new variable (say, dE/dk where E is the energy and k is the force
Thanks a lot!
- Lee-Ping Wang
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