Tsjerk Wassenaar wrote:
There are no protons in crystal structures.
http://www.rcsb.org/pdb/explore/explore.do?structureId=2VB1
I stand corrected :) In general, though, most crystal structures do not have
resolution sufficient enough to assign hydrogen positions. This one is
especially
> There are no protons in crystal structures.
http://www.rcsb.org/pdb/explore/explore.do?structureId=2VB1
--
Tsjerk A. Wassenaar, Ph.D.
post-doctoral researcher
Molecular Dynamics Group
Groningen Institute for Biomolecular Research and Biotechnology
University of Groningen
The Netherlands
--
g
: [gmx-users] Re: His protonation
To: "sagar barage" , "Gromacs Users' List"
Date: Wednesday, June 16, 2010, 11:59 PM
Please keep all Gromacs-related correspondence on the
gmx-users list. I am not a private tutor.
sagar barage wrote:
Dear sir,
when i w
So is there a way we can make His neutral before running the simulations as in
case of NAMD?
Rabab Toubar
--- On Wed, 6/16/10, Justin A. Lemkul wrote:
> From: Justin A. Lemkul
> Subject: [gmx-users] Re: His protonation
> To: "sagar barage" , "Gromacs Users' List
Please keep all Gromacs-related correspondence on the gmx-users list. I am not
a private tutor.
sagar barage wrote:
Dear sir,
when i was done the MD of crystal structure the both nitrogen
of immadazol ring of histidine is protonated
which are not protonated in crystal structur
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