[gmx-users] cu coordinate with his

[David van der Spoel]

Flavia Autore wrote:
> where I can find bond or distance restraints to change?

chapter 5 in the manual
> 
> 
> 
> Scrive David van der Spoel <spoel at xray.bmc.uu.se>:
> 
> 
>>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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> 
> 
> 


-- 
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++