In the .mdp file in the collection I provided yesterday, DispCorr was turned off and vdwtype set to switch with a switching distance rvdw_switch = 0.8
I copied most of my mdp values from Oak Ridge National Laboratory Center for Molecular Biophysics Roland Schulz's gromacs cheatsheet: http://cmb.ornl.gov/members/z8g/cheat-sheet-for-gromacs On 2012-05-03 06:38:22PM +0530, Anirban Ghosh wrote: > Hi ALL, > > I am simulating a membrane protein immersed in a POPC bilayer using > CHARMM36 FF in GROMACS 4.5.5. In NVT and NPT (i.e. in equilibration and > production runs) should I use the dispersion correction or not (as > suggested in some previous posts)? > And if NOT using dispersion correction, then should I use "vdwtype" as > "switch"? > Any suggestion is welcome. > > > Regards, > > Anirban > -- > 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 -- ================================================================== Peter C. Lai | University of Alabama-Birmingham Programmer/Analyst | KAUL 752A Genetics, Div. of Research | 705 South 20th Street p...@uab.edu | Birmingham AL 35294-4461 (205) 690-0808 | ================================================================== -- 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
