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Published 20 hours ago • verified publisher icon rinikerlab

Consistent indices in PyGromos

Open pultar opened this issue 2 years ago • 0 comments

GROMOS starts counting from "1" in topologies (and other places). However, sometimes atom indices are 0 indexed (for example functions that use mdtraj). We should make this more consistent before too many people use functions.

I think we should stick to GROMOS convention and start everywhere from "1".

@MTLehner ideas?

pultar avatar Aug 05 '22 10:08 pultar