dptech-corp/Uni-GBSA
An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.
PythonApache-2.0
Issues
- 0
Ligand with Charge
#53 opened by pealwl - 2
Simulation with metal ion
#47 opened by Tangbbmc - 5
- 2
Errors when installing by conda
#50 opened by zaixizhang - 1
- 4
Running errors
#48 opened by Tangbbmc - 1
- 1
How to set seed?
#43 opened by blacktanktop - 0
.
#45 opened by alineobraga - 4
ERROR run mdrun minim.tpr.
#44 opened by kdpan - 2
The '-dec' parameter is missing in unigbsa-traj
#42 opened by CNDOTA - 2
prepare a gromacs index.ndx file which contains two groups named RECEPTOR and LIGAND
#40 opened by CNDOTA - 1
- 2
Parallel run
#38 opened by almeida85 - 1
Simulation with multiple ligands
#37 opened by davidoskky - 4
OSError: [Errno 39] Directory not empty
#33 opened by Layne-Huang - 2
External gromacs SIF image
#29 opened by mmagithub - 0
- 1
GPU usage for short MD simulations
#16 opened by eereenah-fast