> Hi all: > I am trying to simulate a polysaccharide in solution of water and CsCl, but > cesium is not parametrized in the gromacs 4. I am using the force > field GROMOS 96. > I have looked for the parameters of Cs+ in the OPLS Force field and I have > created 4 files: Cs.atp, Cs.itp, Csnb.itp and Cs.rtp. Also I have include > the parameters for Cs+ in the "ions.itp" file, but it didn't work, Can > someone help me? > Thanks in advance. > Cecilia.
Cecilia - You do not need so many files so cesium. Just copy your parameters to the force field used and create the topology entry for cesium similar to [ moleculetype ] Ar 1 [ atoms ] 1 Ar 1 Ar Ar 0 0.0 Do not forget, cesium+ is an ion... -- Dr. Vitaly Chaban -- 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/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/mailing_lists/users.php
