[gmx-users] Charges in vacuum simulation

[Dr. Vitaly Chaban]

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?
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