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gmx2qmmm
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gmx2qmmm_portable
A python script to perform QM/MM calculation.
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wrong argument
#13
spetrypy
opened
2 years ago
0
Issue with SINGLEPOINT command with TDDFT command.
#12
gentlelentil
opened
3 years ago
0
python3 with linear scan
#11
yuap94
closed
3 years ago
1
pip installable files
#10
Mnlohani
opened
3 years ago
0
P3-branch
#9
spetrypy
closed
3 years ago
1
transparency of the optimization
#8
spetrypy
closed
3 years ago
2
NMA job
#7
yuap94
opened
3 years ago
0
MDParser to read GROMACS topologies
#6
yuap94
opened
3 years ago
0
Add ESP module
#5
yuap94
opened
3 years ago
0
BFGS trouble with large system
#4
yuap94
opened
3 years ago
1
Scan job
#3
yuap94
opened
3 years ago
1
Revert "Migrate to Python 3 (3.9.0)"
#2
yuap94
closed
3 years ago
0
Migrate to Python 3 (3.9.0)
#1
janjoswig
closed
3 years ago
2