Hi Qinhong,

If you are using the psfGen.seqToPSF() function to generate the PSF file from 
the sequence, you should change the default value of the deprotonateHIS 
argument to False. For example,

import psfGen
psfGen.seqToPSF('protein.seq', deprotonateHIS=False)   # protein.seq is the 
name of the file with your sequence

I hope this helps.

Best,

Guillermo
________________________________________
From: Val Yu [[email protected]]
Sent: Tuesday, June 07, 2016 12:48 AM
To: [email protected]
Subject: [Xplor-nih] About histidine protonation state

Hi,

It seems the default histidine in Xplor-NIH is double protonated. However, all 
the histidine in my calculated structure is single protonated. Anyway, how to 
change his protonated state?

--
Qinhong Yu
Ames' Lab
Department of Chemistry
UC Davis

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