[gmx-users] cu coordinate with his

[Flavia Autore]

where I can find bond or distance restraints to change?



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
> > 
> > 
> > 
> > ----------------------------------------------------------------
> > This message was sent using IMP, the Internet Messaging Program.
> > _______________________________________________
> > gmx-users mailing list    gmx-users at gromacs.org
> > http://www.gromacs.org/mailman/listinfo/gmx-users
> > Please don't post (un)subscribe requests to the list. Use the 
> > www interface or send it to gmx-users-request at gromacs.org.
> > Can't post? Read http://www.gromacs.org/mailing_lists/users.php
> 
> 
> -- 
> 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
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
> 


-- 
Dr. Flavia Autore
Dipartimento di Chimica Organica e Biochimica
Complesso Universitario Monte S.Angelo 
Via Cinthia 4, 80126 Napoli
Italy
tel +39 081 674114 - +39 081 674324
fax +39 081 674313

----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.