[gmx-users] Doubt regarding membrane protein in POPC bilayer
pawan.chinari at gmail.com
Tue Mar 31 14:19:05 CEST 2009
Respected Marc Sir,
Thanks for your information.
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
> > 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:
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users