[gmx-users] How can I define the nitrogen atom of the tertiary amine in force field?
spoel at xray.bmc.uu.se
Tue Sep 14 17:15:56 CEST 2004
On Tue, 2004-09-14 at 16:49, Hanming wrote:
> Dear All,
> There are a lot of tertiary amine in my molecule, that is, the nitrogen
> atoms which are bonded to three methylene group. How can I define this kind
> of nitrogen? Can I use the primary amine,that is," NT 14.00670 ;
> terminal nitrogen (NH2)" to take place this strange type in the force
> field?I if all of the parameters such as vdW potential are ok?
check force fields for lipids (e.g. Tieleman's website).
> Thanks a lot,
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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