[gmx-users] How to define the protonated state of a protein
gromacs at 163.com
Thu Oct 28 19:52:23 CEST 2004
I am a newbie in protein simulation. So maybe my question is so silly.
In my protein, there is Asp Glu His Arg and Lys. I what to user pdb2gmx -inter to specify the protonated state of this residue. But I don't have any experience on it. Could anybody give me a help?
The following is my view, is it right? Please help me to correct it?
I assume the pH value is equal 7.
Thank you in advance!
PeiQuan Chen, Ph.D Student, Department of Chemistry, Nankai University
WeiJin Road 94, TianJin, 300071, P.R.China
phone: (86)2223507510(HOME) (86)23505264 Mobile Phone: (+86)13920675030
pqchen at mail.nankai.edu.cn
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