Just posted a 27Jan patch with this upgrade. Thanks for explaining
the issue carefully - this was a subtle point to me. You should
probably double-check I didn't screw anything up in the final version!
Steve
Hi again Steve!
The changes you made in fix_langevin.cpp look correct - thanks for fixing this! However, the situation with the rotational thermostat in fix_rigid.cpp is a bit more subtle. I discussed this issue with a colleague, Chris Brackley, who's currently using this feature, and he might get back to you with some suggestions later on. Thanks!
Kind regards,
Joakim