[gmx-users] Doubt regarding membrane protein in POPC bilayer

Pawan Kumar pawan.chinari at gmail.com
Tue Mar 31 14:19:05 CEST 2009

Respected Marc Sir,

Thanks for your information.

Thanking you,

On Tue, Mar 31, 2009 at 5:31 PM, Marc F. Lensink <lensink at bigre.ulb.ac.be>wrote:

> On Tue, Mar 31, 2009 at 07:23:57AM -0400, Justin A. Lemkul wrote:
> >
> > Force fields have to be internally self-consistent, so using the
> parameters
> > from OPLS with Berger lipids will give spurious results.  The only proper
> > combinations are Gromos/Berger or OPLS/converted Berger.
> as long as one takes care of what one's doing, including proper
> validation, it's okay.  there is no one and unique lipid force field.
> berger parameters are directly derived from opls (see berger et al,
> biophys. j. 72 (1997), 2002).  they use the gromos combination rules
> but reduce the non-bonded 1,4 LJ by a factor of 8.  in any case,
> whatever you do, validation of the results is essential.  see also:
> http://pubs.acs.org/doi/abs/10.1021/la804150p
> cheers,
> marc
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