[gmx-users] CHARMM36 and Dispersion correction
Peter C. Lai
pcl at uab.edu
Thu May 3 19:26:20 CEST 2012
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:
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
> Any suggestion is welcome.
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Peter C. Lai | University of Alabama-Birmingham
Programmer/Analyst | KAUL 752A
Genetics, Div. of Research | 705 South 20th Street
pcl at uab.edu | Birmingham AL 35294-4461
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