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orionarcher
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pymatgen-io-openmm
A Pymatgen IO module for setting up OpenMM simulations.
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Fixed the temperature error in equilibrate_pressure.py. It was immuta…
#30
rdguha1995
closed
6 months ago
1
Error with creating generators with initial geometries
#29
rdguha1995
opened
7 months ago
0
Hot fix
#28
xperrylinn
opened
1 year ago
0
Invalid type annotation on InputMolSpec
#27
xperrylinn
opened
1 year ago
1
Update setup.py
#26
xperrylinn
closed
1 year ago
0
Add contents.json and update internal schema
#25
orionarcher
closed
1 year ago
0
Switch to PDBx from PDB
#24
orionarcher
opened
1 year ago
0
Update settings to be more thorough
#23
orionarcher
closed
1 year ago
0
Feat/parameterizer interface
#22
annamarieweber
opened
1 year ago
1
replace : in git ssh url
#21
xperrylinn
closed
1 year ago
0
repackage to get automated testing and documentation
#20
orionarcher
opened
1 year ago
0
readme update to simplify pip install of paymatgen fork branch and ru…
#19
xperrylinn
closed
1 year ago
0
PlatformProperties argument is in camelCase
#18
orionarcher
opened
1 year ago
0
State file is optional when loading input set
#17
orionarcher
opened
1 year ago
0
OpenMMSolutionGen().get_input_set(...) ValueError
#16
xperrylinn
opened
1 year ago
3
OpenMMSolutionGen.get_input_set doc string
#15
xperrylinn
closed
1 year ago
2
Add install instructions
#14
orionarcher
opened
1 year ago
0
Pip install
#13
xperrylinn
closed
1 year ago
4
[DRAFT] PR for interfacing out parameterization
#12
annamarieweber
opened
1 year ago
1
Update package to use openff.toolkit version 0.12 and add support for moleculeGraph
#11
orionarcher
closed
1 year ago
0
Partial charge converter
#10
orionarcher
closed
1 year ago
0
When an input_set is originally written the topology.pdb does not contain coordinates
#9
orionarcher
opened
2 years ago
0
Verify expected units
#8
rkingsbury
opened
2 years ago
0
handle charge assignment for single atom residues
#7
rkingsbury
closed
2 years ago
2
Fix inconsistent units from get_box and nonbondedCutoff
#6
rkingsbury
closed
2 years ago
2
Polymer network
#5
orionarcher
closed
1 year ago
1
get unnecessary output from openmm_generator.get_input_set
#4
SophiaRuan
opened
2 years ago
0
added packmol_timeout
#3
SophiaRuan
closed
2 years ago
1
rework force field assignment and fix MSONable bugs
#2
orionarcher
closed
1 year ago
0
Implemented atom type arrays to ease post-simulation analysis
#1
orionarcher
closed
2 years ago
1