> > Hello: > > I am wondering is it possible to optimize hydrogen bonds network > before simulation? I've got some crystal solvent in the system and I > would like to optimize the hbond network even before building a solvent > system.
If you freeze all atoms which are not involved in H-bonds, the coordinates of the remaining atoms will be optimized. Another question is why you need that "before building a solvent". Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept. Univ. Rochester, Rochester, New York 14627-0216 THE UNITED STATES OF AMERICA -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
