Issues
- 2
FEPplus ligands setup error in partial charges
#13 opened by skfegan - 4
- 2
dummy coordinates in mapping code
#11 opened by jmichel80 - 8
MCS mapping behavior
#10 opened by jmichel80 - 1
mapping between two rings triggers exception
#12 opened by jmichel80 - 0
- 1
getOutput('stuff') API
#7 opened by jmichel80 - 0
Crystallographic waters parameterisation?
#8 opened by jmichel80 - 1
Protein parameterisation failures
#5 opened by jmichel80 - 0
Reporting errors
#4 opened by jmichel80 - 1
BSS.Parameters.parameterise error
#3 opened by jmichel80 - 5
Decoupling parameterisation and solvation
#2 opened by lohedges - 0
GAFF2 and parmchk
#1 opened by lohedges