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Alex Izvorski authored
* Add benchmarks from Amber20 benchmark suite to standard benchmark script * Add ensemble option; don't change hydrogen mass in amber input files * Download and extract .tar.gz using pure python code, no wget/tar dependencies * Rename amber tests * add opc and opc3 models * update to match https://bioinformatics.cs.vt.edu/~izadi/OPC_Gromacs/opc.top * opc box, converted from ambertools-22.0-py38h6177452_1/dat/leap/lib/opcbox.off * change values to make serialized system match one created from prmtop as close as possible * unit test for opc water * opc - final values, match frcmod.opc; derivation in comments * opc3 water - final values, shows derivation * opc3box made from ambertools 22 dat/leap/lib/opc3box.off * add opc3 water test * add opc and opc3 to docs * move tests to TestForceField.py * move opc tests out of amoeba tests, oops * move opcbox and opc3box pdb files Co-authored-by:
Alex Izvorski <alex@genesistherapeutics.ai>
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