I think I found furthermore a bug in the attempt_molecule_insertion() method: the get_rotation_matrix input is MY_2PI ant not max_rotation_angle, effectively allowing a rotation of 360° independent on which value maxangle is. Is this true? I worked a bit on the gcmc routine for all the things I've mentioned and put it in the attachement, maybe you can have a look at it? I worked on the options() method and attempt_molecule_insertion().
Furthermore I've attached a system where TIP3P water molecules are inserted via GCMC (and now with a correct mol template, working properly with SHAKE )
Regards
Robert
GCMC.tar.gz (10.8 KB)