[gmx-users] CHARMM36 and Dispersion correction

[Peter C. Lai]

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

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Peter C. Lai			| University of Alabama-Birmingham
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