[gmx-users] define a new residue

Justin A. Lemkul jalemkul at vt.edu
Sun Jul 8 18:32:57 CEST 2012

On 7/8/12 11:29 AM, Shima Arasteh wrote:
> Thanks all.
> So if I find a protein which is parametrized by CHARMM and then find the valine residue there, I might use the parameters of side chains of it in my own rtp file. Right?

You can look this up in the force field's .rtp file.  For full parameterization 
procedures, refer to the primary literature for CHARMM.  It should detail how to 
derive parameters for new species.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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