David van der Spoel
spoel at xray.bmc.uu.se
Mon Apr 22 23:32:14 CEST 2002
Is there anoyone out there that has used the g_sorient program (for
publications)? I'm looking at the sord.xvg file containing orientation
of solvent with respect to a solute and wondering why I'd want the
P2(cos(theta)) iso the P1(cos(theta)). Is there any possibility of
comparing to (NMR) experiments which would yield similar information?
Interestingly my P2 seems to have more structure, but I think it is
because there is no cancellation of 90 deg. and 270 deg. angles like there
is in P1.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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