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graeter-group
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grappa
A Machine Learned Molecular Mechanics Force Field with integration into GROMACS and OpenMM
https://arxiv.org/abs/2404.00050
GNU General Public License v3.0
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kimmdy parse bug
#21
ehhartmann
closed
1 month ago
1
dgl installation error not solved by manually reinstalling compatible torch version
#20
ncyx
closed
2 months ago
1
Bugfix kimmdy wrapper
#19
LeifSeute
closed
5 months ago
0
Parameterize small molecules
#18
fwaibl
closed
5 months ago
7
Update README.md
#17
LeifSeute
closed
7 months ago
0
focus in parameterize_topology v1
#16
ehhartmann
closed
7 months ago
1
Debug kimmdy and fix gromacs interface
#15
ehhartmann
closed
8 months ago
0
Readme updates
#14
LeifSeute
closed
8 months ago
0
Grappa v.1.1
#13
LeifSeute
closed
8 months ago
0
Test directory
#12
KRiedmiller
opened
8 months ago
0
torch.cross
#11
LeifSeute
closed
8 months ago
0
filenames
#10
ehhartmann
closed
2 months ago
0
Wrapper force field classes
#9
LeifSeute
closed
8 months ago
0
Refactor Interface
#8
ehhartmann
closed
8 months ago
7
get_radicals only works for single radicals per residue
#7
KRiedmiller
closed
1 month ago
2
parameter cutoff at 0
#6
ehhartmann
closed
12 months ago
1
typo
#5
ehhartmann
closed
1 year ago
1
broken-bond-radical graph creation
#4
LeifSeute
closed
2 months ago
0
model distribution
#3
jmbuhr
closed
8 months ago
1
Partial parametrization
#2
LeifSeute
closed
4 months ago
0
pytorch-warmup is not optional
#1
ehhartmann
closed
1 year ago
1