[gmx-users] Re: how to optimize hydrogen bonds before simulation?
Dr. Vitaly V. Chaban
vvchaban at gmail.com
Fri Mar 30 00:14:08 CEST 2012
> 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
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
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