On 7/11/12 10:24 AM, reising...@rostlab.informatik.tu-muenchen.de wrote:
Hi everybody,
I wanted to ask if there is a possibility to tell pdb2gmx which residues I
want to be protonated or not.
So that I can for example say HIS at position 29 shell be protonated twice.
I need this for further electrostatic analysis.
Please read pdb2gmx -h. There are tons of available options to control
protonation of any and all titratable residues.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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