[gmx-users] Charges in vacuum simulation
Dr. Vitaly Chaban
vvchaban at gmail.com
Mon Oct 28 11:42:18 CET 2013
If in vacuum, I would add hydrogens via covalent bonds.
Dr. Vitaly V. Chaban
On Mon, Oct 28, 2013 at 10:29 AM, Richa Singh
<richa.s.rathorerr at gmail.com> wrote:
> Hi all,
> I'm trying to run a vacuum simulation of my protein which has a non-zero charge.
> How to deal with this charge? Can I add counter ions in to my system?
> Would it be energetically stable?
> How can one bring a protein to its isoelectric point?
> gmx-users mailing list gmx-users at gromacs.org
> * 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-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
More information about the gromacs.org_gmx-users