Hi everyone. I'm doing a simulation of a protein aggregate with 3 proteins.
Ideally, I would like to constrain the distance between the center of mass of
peptide 1 and the COM of peptide 2, and also constrain the distance between the
combined COM of peptides 1 & 2, with the COM of peptide 3. The pull code only
allows constraints between the reference group and other groups, as far as I
know.
Using constraints in the topology only allows constraints between atoms, not
COM's. This is not ideal for me, but might be acceptable. However,
constraints are only allowed within a single molecule.
Does anyone know how to deal with this problem? Thanks a lot.
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
