[gmx-users] how to restrain four groups!

[David van der Spoel]

On Wed, 2003-11-12 at 05:43, nanyu101 at sina.com wrote:
> Dear gmx-users,
>  
>   I must restrain the positions of four groups. Would you please give me some advices?
>  
>   I have already done the followings.
> 
> In my topology file:
> include forcefield parameters
> #include "ffG43a2.itp"
> #include "dpp.itp"
> #include "posre_dpp.itp"
> #include "phb.itp"
> #include "posre_phb.itp"
> #include "ions.itp"
> #include "posre_ca.itp"
> #include "posre_cl.itp
> 
> 
> #ifdef POSRES
> #include "posre.itp"
> #endif
> 
> #ifdef FLEX_SPC
> #include "flexspc.itp"
> #else
> #include "spc.itp"
> #endif
> 
> I just want to restrain the positions of the dpp,phb, ca and cl groups. the ca and cl groups are the ions. How can I edit the posre_ca/cl.itp for the ion groups because the ions have no bonds between the atoms..SO how can i fix this problem?
> 

One posre entry per molecule on the first atom:
[ position_restraints ]
1 1 1000 1000 1000



> Many thanks.
> 
> Best wishes,
> nanyu
> ______________________________________
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. 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://xray.bmc.uu.se/~spoel
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