| 9:26:44 AM PDT - Thu, Jul 20th 2017 |
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Hi everyone,
I am interested in using the OPLSAA forcefield to do some QMMM calculations using NWChem. The first question that came up was regarding the functional form of the potential energy function (PEF). I know that CHARMM and AMBER ff are already implemented and that they differ in their PEF. On the other hand, I know that OPLSAA and AMBER have a similar PEF, however, I do not know if they are identical. If this is the case, it would be possible to use OPLSAA ff using the amber parameter files, just by coping the oplsaa parameters on them. But if this is not the case, the implementation would require modifications of the PEF code, which would be a very different task. So, my questions:
Do anyone know the differences, if any, between OPLSAA and AMBER PEF?
and, if they are different,
How it would be possible to do the OPLSAA implementation on NWchem?
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