RustOpenMM/openmmforcefields

mirror of https://github.com/openmm/openmmforcefields.git synced 2026-06-06 18:39:48 +09:00

Files

History

John Chodera 9927eab2d8 Add missing waterbox test files

2019-11-30 11:46:24 -05:00

..

Add missing waterbox test files

2019-11-30 11:46:24 -05:00

Add tests for multisite waters.

2018-01-28 14:01:03 -05:00

methanol_ions.pdb

Add skeleton for CHARMM conversion tests

2017-11-19 16:15:10 -05:00

methanol_ions.psf

Add skeleton for CHARMM conversion tests

2017-11-19 16:15:10 -05:00

POPC.pdb

Update POPC.pdb test

2017-11-21 23:21:28 -05:00

README.md

Add provenance information for charmm/tests/POPC.pdb

2017-11-19 16:40:54 -05:00

watbox216.pdb

Add capability to remove residues from CHARMM parameter sets so that duplicate templates can be culled.

2018-01-23 16:36:54 -05:00

waterbox-tip4p.pdb

Remove bonds to lone pairs

2018-01-26 18:05:55 -05:00

waterbox-tip4p.psf

Remove bonds to lone pairs

2018-01-26 18:05:55 -05:00

waterbox.psf

Add energy tests for three-site water conversions

2018-01-23 18:26:19 -05:00

README.md

Test systems for CharMM36

Manifest

POPC.pdb - POPC membrane system from http://www.fos.su.se/~sasha/SLipids/Downloads.html with CONECT records added for nonstandard residue names
methanol_ions.{pdb,psf} - methanol molecule with sodium and chloride ions