[gmx-users] system net charge 0f -1.6

[David van der Spoel]

Tsjerk Wassenaar wrote:
> Hi,
> 
> Actually, the decision between HISA and HISB is made based upon some
> criteria, which use the environment of the histidine residue. As
> mentioned, you can manually set the type using the -his flag
> 
> Best,
> 
> Tsjerk
>
Hydrogen bonding to be exact.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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