MobleyLab alchemical-setup issues - Githubissues

MobleyLab / alchemical-setup

GNU Lesser General Public License v2.1

15 stars 9 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

Dummy atomtypes must be added to forcefield library definitions?

#9 rmuraglia opened 8 years ago
2
Amino acid mutation failure (GAG -> GLG)

#8 rmuraglia opened 8 years ago
0
Final .gro files lack box vector (?)

#7 davidlmobley opened 8 years ago
2
Fixed SVD convergence issue and added [ molecules ] directive, issue #4 was addressed, too, I believe.

#6 FEPanalysis closed 8 years ago
6
Final topologies lack [ molecules ] section

#5 davidlmobley closed 8 years ago
2
NameError: global name 'parametersB' is not defined

#4 camizanette closed 8 years ago
2
Improve exception handling / use MCSS file

#3 davidlmobley opened 8 years ago
3
Reorganize so setup.py works, and add exception handling/map checking

#2 davidlmobley closed 7 years ago
3
Error when building the pairs

#1 julimox closed 8 years ago
7