I am interesting in modeling a small molecule ligand-protein complex that
involves a cationic ligand encapsulated by several aromatic residues that form
a box around the cation. However, md simulations result in the cation moving
outside the box. I am using the CHARMM27 forcefield. Is there a way to restrain
the cation portion of the small molecule to within the aromatic box? Or is
there a better forcefield, which will take these interactions into
consideration.
Thanks.
Egy--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
