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 listgmx-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 listgmx-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