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choderalab
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openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
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fix ValueError: I/O operation on closed file and fix TypeError: a bytes-like object is required, not 'str'
#20
AntoniaRabe
opened
3 months ago
0
Removed travis CI config file
#19
mikemhenry
closed
3 years ago
0
Replacing the standard functional forms in OpenMM with non-standard ones
#18
ghost
closed
7 years ago
1
amber2openmm - AmberTools 16 adaptation + code clean-up for PR
#17
rafwiewiora
closed
8 years ago
3
Proposal for new improper-matching algorithm
#16
rafwiewiora
closed
8 years ago
59
Complete AMBER --> OpenMM force-field conversion
#15
rafwiewiora
closed
8 years ago
21
How to allow ions of same element and different charge
#14
rafwiewiora
closed
8 years ago
9
Update // ions & solvents decision
#13
rafwiewiora
closed
8 years ago
44
Completely off behavior of ff14SB + modrna08 bundle
#12
rafwiewiora
closed
8 years ago
10
Lipid14 - dihedral multi-periodicity problem again
#11
rafwiewiora
closed
8 years ago
6
Mistakes in external bond specifications in Amber
#10
rafwiewiora
closed
8 years ago
3
Impropers fail for RNA test
#9
rafwiewiora
closed
8 years ago
21
PeriodicTorsionGenerator behavior with GAFF- frcmod ffxml use
#8
rafwiewiora
closed
8 years ago
5
ffAM1 / ffPM3 - LEaP overrides nonbonded equivalencing
#7
rafwiewiora
closed
8 years ago
4
[WIP] Attempt to add travis branch to test forcefield conversion scripts
#6
jchodera
closed
8 years ago
0
[WIP] Attempt to add travis branch to test forcefield conversion scripts
#5
jchodera
closed
8 years ago
2
ff14ipq - energy validation fails due to a rogue dihedral
#4
rafwiewiora
closed
8 years ago
10
Format of the Source provenance info // Multiple references
#3
rafwiewiora
closed
8 years ago
2
Amber ---> ffxml conversion script
#2
rafwiewiora
closed
8 years ago
23
Fork created
#1
jchodera
closed
8 years ago
1