[gmx-users] center of mass
qsun at ucdavis.edu
Sun Jun 6 23:18:56 CEST 2004
My simulation system is polymer dissolved in Cyclohexane ( totally 674
molecules) and N,N - dimethylformamide (totally 500 molecules). When I
trying to calculate the diffusion constant or the radial distribution
function. I would like to 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?
Thank you in advance for any comment or ideas.
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