8000 Commits · Typhooner/ParmEd · GitHub

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Commits

Commits on Sep 14, 2021

Commits on Jul 8, 2021

Base unscaled pairs on all atoms in a torsion (#1182)
peastman
authored

Commits on Jun 22, 2021

Commits on Jun 10, 2021

support future namespace chane in openMM while keeping things backwards compatible (#1176)
mikemhenry
authored

Commits on May 13, 2021

Add explicit hydrogens when loading in SMILES (#1172)

justinGilmer
and
swails
authored
missing check for DihedralType in Dihedral.funct (#1170)
anabiman
authored

Commits on Apr 12, 2021

Commits on Feb 28, 2021

Fix a bug where parm.save() would convert to a ChamberParm if CMAPs were present, even though Amber has CMAPs now (#1152)
swails
authored

Commits on Feb 17, 2021

Add some tests for the checkValidity command (#1148)
swails
authored

Commits on Feb 16, 2021

Add atomic number guessing based on mass for PSF files. (#802)
swails
authored
Add citation for ParmEd to README (#1147)
swails
authored
Add DL poly writers (#1146)

swails
and
Vinicius Wilian D. Cruzeiro
authored
Add Entos converters and add support for LJ-PME in OpenMM (#1145)
swails
authored

Commits on Feb 15, 2021

Remove duplicate definition (#1144)
swails
authored

Commits on Feb 11, 2021

replaced undef self._mass with self.mass (#1141)
anabiman
authored

Commits on Feb 8, 2021

Major cleanup and remove Python 2 support (#1138)
swails
authored

Commits on Feb 4, 2021

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