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CCPBioSim
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fesetup
A tool for setting up free energy simulations.
http://www.ccpbiosim.ac.uk/software
GNU General Public License v2.0
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MacOS Installation
#20
MKCarter
closed
3 years ago
1
Perturbation part of https://training.ccpbiosim.ac.uk/fesetup-workshop/ not working for me
#19
waydeveldman
closed
3 years ago
1
residue mutation in fesetup
#18
hollyfreedman
opened
4 years ago
0
update for newer ambertools?
#17
HCl0906
closed
4 years ago
4
Parametrizing Co-factors for FESetup
#16
ecdybeck
opened
4 years ago
1
correct_pH for complex
#15
velocirraptor23
closed
4 years ago
5
Cofactors in FESetup
#14
velocirraptor23
closed
4 years ago
1
Ligand correct_for_pH
#13
skfegan
closed
4 years ago
3
Python 3
#12
skfegan
opened
4 years ago
1
Docs
#11
skfegan
closed
5 years ago
0
Documentation after migration
#10
ppxasjsm
closed
5 years ago
4
Gromacs dummy atoms
#9
skfegan
opened
5 years ago
2
Reindexing of atoms causes problem in mapping
#8
ppxasjsm
opened
5 years ago
1
FESetup cannot find maximum commen substructure even when timeout is set to no time out
#7
ppxasjsm
opened
5 years ago
3
ligand charges
#6
skfegan
opened
6 years ago
3
Amber updates
#5
skfegan
closed
5 years ago
0
problem with GROMACS two-step topologies
#4
skfegan
opened
6 years ago
0
Unit tests
#3
skfegan
opened
6 years ago
0
Restructure output
#2
skfegan
opened
6 years ago
0
Duplication in creating topologies
#1
skfegan
opened
6 years ago
0