Hi,
I want to make .itp file for capped amino acids (with N-methylamid and
acetyl group) compatible with GROMACS for AMBER-99 ff.
Is it possible to do it with antechamber DIRECTLY? or i should make some
changes?
Are these amino acid's charges extractable by optimization in gaussian
(b3lyp/631g(p)) (mulikene charge), how about connectivities? Are they
reliable?
best regards
-Roja
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Received on Mon Apr 23 2018 - 07:00:07 PDT
