And how will protein and carbonate interact with one another according to your model?
Look towards tabulated potentials - with them you can perform any miracles. :) -- Dr. Vitaly Chaban http://chaban.at.ua > I would like to use gromacs-4 to do a simulation of a small protein in water > and in the presence of calcium carbonate. The potential I have for the > calcium carbonate uses Buckingham terms for the interaction between the > calcium and carbonate ions, while the protein obviously interacts through > Lennard Jones terms. It is my understanding from the manual that it is not > possible to mix these two interaction types and so it is not possible to do > this simulation. Also when I attempted to mix lennard jones and buckingham > terms in a topol.top file grompp complained. > > Is there anyway around this problem? > > Many thanks > Gareth -- 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
