This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
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".
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?