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Charge in consistency between the files in gromacs_solvated.tar.gz and gromacs.tar.gz

Open dingye18 opened this issue 1 year ago • 5 comments

I just found that that atomic charges of part of the molecules are different in gromacs_solvated.tar.gz and gromacs.tar.gz. Such as the mobley_820789, the atomic charges in gromacs/mobley_820789.top are: image

While in gromacs_solvated/mobley_820789.top: image That's quite different. And only the parameters in gromacs/mobley_820789.top can reproduce the result in literature. Openff-toolkit was used to regenerate the atomic charges of mobley_820789 with gaff-1.8, and the regenerated charges were consistent with the content in gromacs/mobley_820789.top.

How did the charges in gromacs_solvated generated? And was it processed after gaff-1.7?

dingye18 avatar Nov 19 '24 03:11 dingye18