On 2011-05-23 10:54:20AM -0500, bipin singh wrote: > Hello users, > I am getting the following warning during the grompp > --------------------------------------------------------------------------------- > WARNING 1 [file md.mdp]: > Can not exclude the lattice Coulomb energy between energy groups > ----------------------------------------------------------------------------------- > > I am providing the following energy groups and energy exclusion group > in my mdp file > energygrps=Protein SOL > energygrp_excl=Protein Protein SOL SOL > > Please suggest me, why I am getting the above error and how to get rid > of this error.
Don't use PME? You cannot do electrostatic exclusions between groups under the PME scheme. See also http://lists.gromacs.org/pipermail/gmx-users/2011-May/060993.html -- =============================================================== Peter C. Lai | University of Alabama-Birmingham Programmer/Analyst | BEC 257 Genetics, Div. of Research | 1150 10th Avenue South [email protected] | Birmingham AL 35294-4461 (205) 690-0808 | =============================================================== -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
