[gmx-users] HIS residue in Charmm27

Justin A. Lemkul jalemkul at vt.edu
Tue Feb 28 17:02:33 CET 2012

Steven Neumann wrote:
> Dear Gmx Users,
> Does anyone know why in Charmm27 ff under Gromacs the residue HIS is 
> taken as residue HSE from rtp file and written as NONcharged?

pdb2gmx decides the protonation state to assign based on a hydrogen bond network 
search.  This is true for all force fields.  If you are unsatisfied with the 
chosen protonation, there are command line options to interactively change the 
protonation state of any titratable residues.



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


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