[EXTERNAL] fix gcmc with shake keyword

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 :slight_smile: )


GCMC.tar.gz (10.8 KB)

The maxangle keyword in fix gcmc applies only to rotations, not insertions. Inserted molecules are allowed to have any rotation angle.

I see that you've fixed your mol template "Shake Bond Types" definition as follows:

Shake Bond Types

1 1 1 1
2 1 1 1
3 1 1 1

I concur that that is now correct for your input.

I'll look further at the code you sent. So far, the changes you've made are nearly the same as the changes I've made on my test version, so I think we're converging. :slight_smile: