[gmx-users] tabulated non-bonded potentials with replica exchange (potentials that change with temperature)

Christopher Neale chris.neale at alum.utoronto.ca
Mon Jan 19 02:14:31 CET 2015

Dear Users:

I presume that I can use tabulated non-bonded potentials with replica exchange in gromacs 4.6.7. However, my question is whether it is possible to supply different tables for each of the different temperatures?

My actual use involves the plumed plugin to do hamiltonian replica exchange. With that patch it is possible to modify the .tpr files for each ensemble prionr to calling mdrun and have gromacs mdrun compute exchange energies properly. However, since tables are sent to mdrun directly from the command line, rather than through the .tpr file, my guess is that there is no way to load in a separate tabulated potential for each ensemble.

Thank you for your insight,

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