Fplanas92

Restraints in ligand.itp file

1

As the code is written now, the ifdef POSRE_LIG is added to ligand.itp and not to FullSystem.top. I know ligand.itp is included in FullSystem.top, but GROMACS still returns: "The following...

offset in rdGeometry.UniformGrid3D returns vertex and not center

1

When creating a grid with UniformGrid3D and specifying an offset, the coordinates of the offset are used as a vertex and not as a center. Although UniformGrid3D does not specify...