Dear gmx-users, My system is composed of an ion(CL-) and waters. In the .top file the charge of CL is -1. PME-USER is used to deal with electrostatics.
Now I would like set CL charge as 0 in the source code, in order to turn off the ELECTROSTATIC FORCE of Reciprocal part between CL and waters. Anyone has the idea where to change the code? Or, I could set CL charge as 0 in .top file, and PME-USER is still used. Then in the code, how to set CL as -1 in the code for ELECTROSTATIC FORCE of Real part? Yu -- 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
