Hi 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. R. _______________________________________________ gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
