[gmx-users] Questions regarding the Vacuum forcefield andHistidinecharges

[Anton Feenstra]

Joanne Hanna wrote:

> Yes that was the question I was aking, so if you only define one hydrogen to be added (hisa, Hisb) the histidine remains neutral, but if you put both on (hish) then it becomes +1. So if you have no strong preference as to whether they should be neutral or positive then is it best to leave this choice to the default where this decision is based on an optimal hydrogen bonding conformation? or should you define the histidines as hish? any advice!

The default automated assignment seems to work good in most cases.

'hish' (charged) is pretty unlikely in normal ('physiological') conditions.

-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
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