Dear all, I want to study vibrational dynamics and have an HDO molecule (D: Deuterium) in a bulk water surrounding as a test case. In a test calculation I want to fix the OD bond and the HOD angle whereas the OH bond shall be allowed to vibrate. Fixing the OD bond is no problem but the angle constraints seem to be more problematic. So far I have found in the manual and in previous posts that fixing the angle amounts to fixing the whole triangle via bond constraints which is not suitable for my purpose. Is there any chance to do angle constraints for a particular molecule independent on bond constraints?
Greetings Fabian Gottwald -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
