Dear David/Tsjerk: > Could someone kindly teach me the exact translate formulas > from PDB file CRYST1 > entry of "a, b, c, alpha, beta, gamma" > to the gro file entry "XX YY ZZ XY XZ YX YZ ZX ZY" above?
I found the formula above as follows. xx = a xy = 0.0 xz = 0.0 yx = b*cosgam yy = b*singam yz = 0.0 zx = c*cosbet zy = (c/singam)*(cosalp-cosbet*cosgam) zz = v/(a*b*singam) here, v = sqrt(1.0 - cosalp**2 - cosbet**2 - cosgam**2 + 2.0*cosalp*cosbet*cosgam)*a*b*c Results of this formula agree with the translation with editconf. Thanks a lot for your comments. Makoto Yoneya, Dr. AIST, Japan _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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
