Hi Tsjerk and all list! > You have to use the three vectors from the tricilinic representation > to obtain the correct distance in the periodic system. Check PBC in > Chapter 3 of the manual.
I used the length values from rectangular box because I'd want believe that my problem would be solved easily; I wouldn't want to fall in question of calculate positions and distances in triclinic cells. But here I am: could anybody explain to me the algorithm of how such things are calculated? Thanks again! Fernando. -- And Noel Gallagher said: Gromacs is gonna live forever! 2009/4/13 Tsjerk Wassenaar <[email protected]> > Hi Fernando, > > > I've obtained the vectors for the rectangular box in g_energy, > > using Box_XX, Box_YY and Box_ZZ options; I didn't use the vectors of the > > skewed box.) > > You have to use the three vectors from the tricilinic representation > to obtain the correct distance in the periodic system. Check PBC in > Chapter 3 of the manual. > > Cheers, > > Tsjerk > > -- > Tsjerk A. Wassenaar, Ph.D. > Junior UD (post-doc) > Biomolecular NMR, Bijvoet Center > Utrecht University > Padualaan 8 > 3584 CH Utrecht > The Netherlands > P: +31-30-2539931 > F: +31-30-2537623 > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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