[gmx-users] EVB and mapping potentials

rsf romelia at caltech.edu
Thu Sep 10 18:18:29 CEST 2009


I want to describe a reaction for what I have a system described by two
different connectivities and need to run an MD calculation on a mapping
potential of the type V1- C (V2-V1), where V1 and V2 are my diagonal
elements of the evb matrix and C is a parameter. Does gromacs have support
for running something like this?. Which would be the best way to run this
calculation with the standard code, or should I modify it in order to do
that. The states have some atoms with different connectivity between them,
different forcefield parameters and different charges, the atom types are
the same for both.

Thanks for your comments.


Romelia Salomon
Miller Group
132 Noyes
Chemistry Department

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