[gmx-users] apply protonation state CYS amino acid
jalemkul at vt.edu
Tue May 5 20:01:52 CEST 2020
On 5/4/20 11:46 PM, azadeh kordzadeh wrote:
> Thank you very much for your answer to my former question
> I want to select CYSH state but we have this option for this amino acid.
> already I could determine especial state for his,lys,arg,asp by command -his
> but this command doesn't work for CYS
Deprotonated (anionic) Cys is treated as a special residue by all force
fields, usually something like CYM because it is not normally considered
a titratable amino acid. Check the force field .rtp file and adjust the
residue name accordingly.
Justin A. Lemkul, Ph.D.
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
More information about the gromacs.org_gmx-users