| 9:36:33 PM PDT - Fri, Apr 15th 2016 |
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Hi everybody,
I am new to NWChem and I want to do QM/MM calculation with it. Indeed I have generated the first structure of my water-peptide system by Amber tools with amber force field and now I want to do QM/MM calculations then convert the files to gromacs format for doing the rest of simulation. Can NWChem do the QM/MM calculations? Does it compatible with amber force field? Can I convert the files to gromacs format after calculations? Do you know a tutorial for doing QM/MM calculations by NWChem?
Thank you, Mohammad.
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