On 3/02/2011 9:18 PM, Olga Ivchenko wrote:
Dear Gromacs Users,
I would like to replace some of my water molecules with H+ ions, or
add hydrogen ions to my water box. Please could you advice me how to
do it?
I'm not aware of any force field that implements hydrogen cation
(because it is unphysical) or hydronium cation (because it would
immediately take you to an impossible pH, and also not be a sound model
of hydrogen transfer in real water).
Mark
--
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
