Hi everybody,
I generated the initial structure of my water-peptide system(the topology and coordinate files) by amber tools but I want to do the rest ofsimulation in gromacs. Now I want to do QM calculation and according to that itdepends on which force fields I used, I don’t know that I should do it beforeconversion to gromacs format or after conversion? Should I do it onwater-peptide system or just the peptide? And are the topology and coordinatefiles sufficient for doing this or another files are necessary?
Thank you, Mohammad.
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Received on Fri Apr 01 2016 - 23:00:03 PDT
