[gmx-users] Re: Doubt regarding membrane protein in POPC bilayer
Marc F. Lensink
lensink at bigre.ulb.ac.be
Tue Mar 31 14:01:29 CEST 2009
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:
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