hi all,
I was just wondering how the protonation states of Histidines are 
assigned by gromacs? For some histidines with low solvent 
accessibility (found by means of WHATIF) the Histidines are 
assigned a protonation state of HISB (accessibility is less than 
2.0) but for an accessibility of 24.9014 the histidine is assigned 
a state HISB and for an accessibility of 19.305 the histidine is 
assigned a state HISA then a histidine with accessibility 4.1372 
the state assigned is HISH by gromacs  on what basis is the 
assignments made as I am trying to do some pH based MD work??
Regs
Jayant


Jayasundar Jayant James
Research scholar
Centre for Biotechnology
Anna University. Chennai - 600 025.INDIA
Ph 2350772(Office), Cell-9841042164,
Res 4935864
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