[gmx-users] center of mass

[Dallas Warren]

>consider the whole molecule as single super atom. Right now the index file 
>can consider each atoms as separate points, I am more interested in the 
>whole molecule together. Is there a algorithm somewhere can solve this problem?

Is there a central atom that you can chose to be the of the entire molecule 
and measure the RDF from that?

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
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When the only tool you own is a hammer, every problem begins to resemble a nail.
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