martimunicoy peleffy-benchmarks issues - Githubissues

martimunicoy / peleffy-benchmarks

A compilation of benchmarks to validate the parameterization of peleffy (PELE Force Field Yielder).

MIT License

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Protein benchmark

#16 martimunicoy opened 3 years ago
0
Replace offpele with peleffy

#15 martimunicoy closed 3 years ago
0
Solvent tools

#14 martimunicoy closed 3 years ago
0
Structural benchmark to validate new dihedrals equation

#13 martimunicoy opened 3 years ago
3
Minimization benchmark

#12 laumalo opened 3 years ago
0
Structural benchmark

#11 martimunicoy opened 4 years ago
0
Hydration energies benchmark

#10 martimunicoy closed 3 years ago
3
Improve functions to call PELE's minimization

#9 martimunicoy closed 4 years ago
3
Hydration free energies benchmark

#8 martimunicoy opened 4 years ago
0
Add small set of ligands for the hydration energies test

#7 martimunicoy closed 4 years ago
0
Function get_bonds does not keep whitespaces

#6 martimunicoy closed 4 years ago
2
Geometry

#5 martimunicoy closed 3 years ago
2
Laumalo rotamers

#4 martimunicoy opened 4 years ago
0
Revert "Laumalo rotamers"

#3 martimunicoy closed 4 years ago
0
Laumalo rotamers

#2 martimunicoy closed 4 years ago
0
Add files via upload

#1 laumalo closed 4 years ago
0