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JMorado
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ParaMol
A Package for Parametrization of Molecular Mechanics Force Fields
https://paramol.readthedocs.io
MIT License
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System.system.read_data is unable to read conformations from .nc file generated by MDAnalysis
#82
CornyC
closed
1 year ago
1
platform selection in parallel mode does not work
#81
CornyC
opened
1 year ago
2
Torsion scan unit nanometer vs nanometer**2
#80
pbute
opened
2 years ago
0
restart nMC-MC fix
#79
JMorado
closed
2 years ago
0
increment to version 1.1.4
#78
JMorado
closed
2 years ago
0
Devel
#77
JMorado
closed
2 years ago
0
increment to v1.1.3
#76
JMorado
closed
3 years ago
0
wrong setting
#75
JMorado
closed
3 years ago
0
Devel
#74
JMorado
closed
3 years ago
0
increment to version 1.1.2
#73
JMorado
closed
3 years ago
0
change to LLS
#72
JMorado
closed
3 years ago
0
Devel
#71
JMorado
closed
3 years ago
0
fix for pytest
#70
mnagaku
closed
3 years ago
0
fix for pytest
#69
mnagaku
closed
3 years ago
1
fix for pytest
#68
mnagaku
closed
3 years ago
1
fix to example 2
#67
JMorado
closed
3 years ago
0
FloatingPointError: invalid value encountered in double_scalars
#66
kexul
closed
3 years ago
15
parameterization of partial charge of symmetric molecules.
#65
xiki-tempula
opened
3 years ago
3
correction for bug that was not updating system.engine when using ASE…
#64
JMorado
closed
3 years ago
0
Devel
#63
JMorado
closed
3 years ago
0
Devel
#62
JMorado
closed
3 years ago
0
Devel
#61
JMorado
closed
3 years ago
0
allow partial optimization for RESP explicit solution
#60
JMorado
closed
3 years ago
0
Devel
#59
JMorado
closed
3 years ago
0
automatically read energies of guassian log file
#58
JMorado
closed
3 years ago
0
Adaptive parameterization question
#57
mmagithub
closed
3 years ago
1
updates to library docs
#56
JMorado
closed
3 years ago
0
added docs for all symms
#55
JMorado
closed
3 years ago
0
Devel
#54
JMorado
closed
3 years ago
0
Devel
#53
JMorado
closed
3 years ago
0
Errors in the examples
#52
mmagithub
closed
3 years ago
7
Devel
#51
JMorado
closed
3 years ago
0
last updates to torsion_scan
#50
JMorado
closed
3 years ago
0
fix2d
#49
JMorado
closed
3 years ago
0
Devel
#48
JMorado
closed
3 years ago
0
Devel
#47
JMorado
closed
3 years ago
0
Devel
#46
JMorado
closed
3 years ago
0
removed aseconstriants
#45
JMorado
closed
3 years ago
0
remove SA lines
#44
JMorado
closed
3 years ago
0
Devel
#43
JMorado
closed
3 years ago
0
Devel
#42
JMorado
closed
3 years ago
0
updates to HMC
#41
JMorado
closed
3 years ago
0
updates to HMC
#40
JMorado
closed
3 years ago
0
updates to HMC
#39
JMorado
closed
3 years ago
0
Devel
#38
JMorado
closed
3 years ago
0
better clause
#37
JMorado
closed
3 years ago
0
Devel
#36
JMorado
closed
3 years ago
0
updated version, features, tasks.
#35
JMorado
closed
3 years ago
0
updates to docs; increment of version
#34
JMorado
closed
3 years ago
0
Devel
#33
JMorado
closed
3 years ago
0
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