[gmx-users] splitting chains

[Erik Marklund]

30 mar 2007 kl. 22.32 skrev özge kül:

> Hi Eric,
>
> Where  is the specbond.dat?After which line is it formed?

specbond.dat is located in <install directory>/share/gromacs/top/
I don't understand the question about the line.

/Erik

>
> 1.      pdb2gmx_mpi -f 1ppbfree.pdb -p 1ppbfree.top -o   
> 1ppbfree.gro   -merge
> 2.editconf_mpi -f 1ppbfree.gro -o -d 0.8 -bt octahedron
> 3.      genbox_mpi -cp out.gro -cs -p 1ppbfree.top -o 1ppbfree-gen.gro
> 4.      grompp_mpi -v -f 1ppbfree-en.mdp -c 1ppbfree-gen.gro -o  
> 1ppbfree-en.tpr -p 1ppbfree.top
> 5.mdrun_mpi -v -s 1ppbfree-en.tpr -o 1ppbfree-en.trr -c 1ppbfree- 
> aftermin.gro -g 1ppbfree-en.log -e 1ppbfree-en.edr
> Please help me?:)
>
> özge
>
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_______________________________________________
Erik Marklund, PhD student
Laboratory of Molecular Biophysics,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,	75124 Uppsala, Sweden
phone:	+46 18 471 4537		fax: +46 18 511 755
erikm at xray.bmc.uu.se	http://xray.bmc.uu.se/molbiophys


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