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.

dptech-corp/Uni-GBSA Issues

WARNING - Failed to generate forcefield for ligand:
Updated 2 months ago1
Running errors
Updated 3 months ago4
Simulation with metal ion
Updated 3 months ago1
Question about the installation of uni-GBSA by conda
Closed 3 months ago1
How to set seed?
Updated 3 months ago1
.
Closed 3 months ago
ERROR run mdrun minim.tpr.
Closed 4 months ago4
The '-dec' parameter is missing in unigbsa-traj
Updated 7 months ago2
prepare a gromacs index.ndx file which contains two groups named RECEPTOR and LIGAND
Closed 10 months ago2
CUDA_ERROR_INVALID_PTX: a PTX JIT compilation failed
Updated 10 months ago1
Parallel run
Updated a year ago2
Simulation with multiple ligands
Updated a year ago1
OSError: [Errno 39] Directory not empty
Updated a year ago4
External gromacs SIF image
Closed a year ago2
unigbsa-traj problem: TypeError: must be real number, not str
Closed a year ago
GPU usage for short MD simulations
Closed 2 years ago1