Comments (1)
AlainWil
commented on August 21, 2024
Expected Behavior
The atom types in molecule.xyz file should be the same has in the molecule.key file
Actual Behavior
Some atom types in the molecule.xyz file where named 900 901 etc and in the molecule.key the where named 9500 9501 etc
The file molecule.key is, in fact, the parameter file oplsaa.prm for the molecule
from ligpargen.
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from ligpargen.