On 9/4/12 7:51 AM, [email protected] wrote:
Ah okey, thank you.
But now I have another question. Where can I get the charge and the
chargegroup of the atoms of my residue?
I have a serine with a phosphate on it. But I do not know the charges of
the atoms. Can you give me a hint where I can find them?
Unless someone has already published suitable parameters (and many force fields
can deal with phosphorylated residues), you have to derive them yourself.
http://www.gromacs.org/Documentation/How-tos/Parameterization
-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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