[gmx-users] protonated histidine with Martini

politr at fh.huji.ac.il politr at fh.huji.ac.il
Wed Jun 29 14:55:37 CEST 2011


Dear gromacs users,
I want to use Martini force field for my simulation. The simulation is  
supposed to be performed at acidic environment (pH2.6). In this  
environment His is protonated. I want to add protonate Hisidine in itp  
file. Where exactly should I put the charge on S2c or on S3c? Maybe I  
should put 0.5 on each CG bead?
Thank you in advance.
Regina

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