[gmx-users] Re: choice of force field -reg

David van der Spoel spoel at xray.bmc.uu.se
Tue May 28 19:59:34 CEST 2013

On 2013-05-28 18:09, Revthi Sanker wrote:
> Dear Sir,
> Thank you so much for your reply. To be specific, my system has only
> four lipid moities- 2 cholesteryl oleates and 2 phosphotidyl cholines.
> But I was not able to get all atom paramters for these lipids from the
> lipid book( only united atom parameters were available). So I had
> resorted to using united atom for the whole system. But I am afraid if I
> am missing out on some crucial protein-drug interactions because of this
> united atom consideration.
> Kindly guide me in this regard.

Sorry but you need to check literature and search the web. There are 
quite some resources out there. You might also look for Jochen Hub's web 

> Thank you so much once again.
> Yours sincerely,
> Revathi
> M.S.Research Scholar
> Indian Institute of Technology Madras
> India

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

More information about the gromacs.org_gmx-users mailing list