[gmx-users] histidine charges

Aswin Narain aswin_biogenie at yahoo.co.uk
Fri Aug 22 10:50:01 CEST 2003

hi all,
I was just wondering how the protonation states of
Histidines are 
assigned by gromacs? For some histidines with low
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

For Jayant James Jayasundar


 Aswin Sai Narain. S
Centre for Biotechnology
Anna University
Chennai 25
20, 3rd main road
Chennai 61

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