WHen submitting the following pdb, LigParGen crashes with following error:
Traceback (most recent call last):
File "/home/e77/.conda/envs/ligpargen/bin/ligpargen", line 33, in
sys.exit(load_entry_point('LigPargen', 'console_scripts', 'ligpargen')())
File "/home/e77/ligpargen/ligpargen/ligpargen.py", line 496, in main
molname=args.molname, workdir= args.path, debug= args.debug)
File "", line 17, in init
File "/home/e77/ligpargen/ligpargen/ligpargen.py", line 192, in __post_init__
moleculeA = Molecule.fromBOSS(zmatName, outFile, pdbFile, moleculeA.shiftX, moleculeA.shiftY, moleculeA.shiftZ)
File "/home/e77/ligpargen/ligpargen/topology/Molecule.py", line 149, in fromBOSS
anglesVariable, anglesAdditional = cls._getAngles(zmatData, outFileData, atoms, serial2IndexAtoms)
File "/home/e77/ligpargen/ligpargen/topology/Molecule.py", line 579, in _getAngles
atomA = atoms[serial2IndexAtoms[int(angleF[0])]]
ValueError: invalid literal for int() with base 10: 'Force'
ANy ideas of the issue? Tried with server version and again is happening...
Hi,
WHen submitting the following pdb, LigParGen crashes with following error:
Traceback (most recent call last): File "/home/e77/.conda/envs/ligpargen/bin/ligpargen", line 33, in
sys.exit(load_entry_point('LigPargen', 'console_scripts', 'ligpargen')())
File "/home/e77/ligpargen/ligpargen/ligpargen.py", line 496, in main
molname=args.molname, workdir= args.path, debug= args.debug)
File "", line 17, in init
File "/home/e77/ligpargen/ligpargen/ligpargen.py", line 192, in __post_init__
moleculeA = Molecule.fromBOSS(zmatName, outFile, pdbFile, moleculeA.shiftX, moleculeA.shiftY, moleculeA.shiftZ)
File "/home/e77/ligpargen/ligpargen/topology/Molecule.py", line 149, in fromBOSS
anglesVariable, anglesAdditional = cls._getAngles(zmatData, outFileData, atoms, serial2IndexAtoms)
File "/home/e77/ligpargen/ligpargen/topology/Molecule.py", line 579, in _getAngles
atomA = atoms[serial2IndexAtoms[int(angleF[0])]]
ValueError: invalid literal for int() with base 10: 'Force'
ANy ideas of the issue? Tried with server version and again is happening...
Thank you very much,
E77
lba0000025813_lig_old.txt