| 9:55:28 AM PST - Wed, Feb 13th 2019 |
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Hi there,
Is anyone familiar on simulating DNA using NWChem QM/MM MD method?
i.e. selecting a base pair (or 3) at the QM region while treating the rest classically?
I currently use the AMBER parmbsc1 forcefield for MD simulations, which stores force field information in a .prmtop (parameter topology file) and coordinates in an .inpcrd file.
How would I go about making these files compatible to NWChem's QM/MM?
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