[gmx-users] To add all hydrogens
kay.gottschalk at physik.uni-muenchen.de
Mon May 22 17:59:19 CEST 2006
Depends on the force field. Take opls/aa for all hydrogens.
On May 22, 2006, at 3:52 PM, <montserrat.vaque at urv.cat> wrote:
> Dear All,
> First of all, I would like to give my thanks for the help David van
> der Spoel has given us.
> I'm doing an energy minimization with mdrun without problems.
> However, I've noticed that Gromacs is only adding the polar
> hydrogens and not all the hydrogens during the energy minimization.
> I would like to know if GROMACS is able to add all hydrogens and
> what I have to do, which option I have to choose if it is possible.
> Thanks in advance for your help.
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Dr. Kay-Eberhard Gottschalk
Applied Physics and Center for Nano Sciences
80799 Munich, Germany
Phone: +49-89-2180 3436
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