[gmx-users] Can I keep the chirality character when I use the united atom force filed?

Dallas Warren dallas.warren at vcp.monash.edu.au
Tue Jun 22 00:24:31 CEST 2004


>There is some carbon atoms which have the chirality in my molecules.
>Because the molecule is big I want to use the united atom force filed. But
>will this simulation hide the chirality character of the atoms? Or can I
>add some potential to keep them?

That is what improper dihedrals are for, they maintain a particular 
confirmation of a bond, such as chiral centers, double bonds etc.

Catch ya,

Dr. Dallas Warren
Research Fellow
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9083
When the only tool you own is a hammer, every problem begins to resemble a nail.

More information about the gromacs.org_gmx-users mailing list