[gmx-users] Further question on protonation state of histiding
acootbrett at yahoo.com
Fri Apr 6 12:37:06 CEST 2012
For low resolution structure PDB, the protonation state of histidine is niot clear. Then how does pdb2gmx treat the protonation state of HS?
Even for high resolution structure of protein, the protonation state of HIS is usallly unclear or unspefified.
In the manual og gromacs, although it involves different protonation state of HIS (and some other residues), but the whole manual never request us to modify the PDB file for pdb2gmx input.
Thus can we consider pdb2gmx process the protonation state of residues (including HIS) automatically?
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