[gmx-users] cu coordinate with his

[David van der Spoel]

Flavia Autore wrote:
> hi all,
> I would run a simulation of a protein with two copper sites. these coppers are
> coordinate with cys and his is possible put these informattion in .top files. 
> 
> during my first simulation coppers have lost the coordinations, and they are
> moved out
> 
> there is an option for these proteins?
either through bond or distance restraints. the real problem is the 
charge distribution.

> 
> thanks
> flavia
> 
> 
> 
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-- 
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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