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essex-lab
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grand
A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
https://grand.readthedocs.io
MIT License
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This Integrator is not bound to a context!
#16
francoviscarra
closed
1 year ago
2
Adams volume calibration
#15
proteneer
opened
1 year ago
6
GCMC water box starting from zero density
#14
proteneer
opened
1 year ago
2
workaround for OpenMM's bug on nb force update parameters
#13
Hong-Rui
opened
1 year ago
0
GCMC simulation explode with "Particle coordinate is nan" or "Energy is NaN"
#12
Hong-Rui
opened
1 year ago
6
Issue setting positions from AMBER rst7 file
#11
althea-hansel
opened
1 year ago
6
Particle coordinate is NaN when using GCNCMC with OpenMM 8.0.0
#10
LilDojd
closed
1 year ago
2
Do probabilities of insertion and deletion have to be equal?
#9
qyuan7
closed
1 year ago
2
Running NVT MD on GCMC equilibrated structure
#8
qyuan7
closed
1 year ago
1
No registered platform called "CUDA"
#7
freewbs
closed
2 years ago
1
ValueError and AttributeError when running test
#6
biochunan
closed
2 years ago
3
'No ghost water molecules left' error
#5
dlukauskis
closed
2 years ago
3
Protein-ligand GCMC simulations
#4
dlukauskis
closed
2 years ago
2
Expand to other fragments?
#3
0ut0fcontrol
closed
2 years ago
2
Cannot specify chain information in analysis functions
#2
yunhuige
closed
2 years ago
3
Paper scripts give error
#1
bcossins
closed
3 years ago
4