[gmx-users] about *.itp files

David van der Spoel spoel at xray.bmc.uu.se
Fri Sep 12 16:12:00 CEST 2003

On Fri, 2003-09-12 at 16:00, parinald at unsl.edu.ar wrote:
> Hi gmx´ers:
>            I try to create "clna.top". I define a new building block (or 
> molecule) in the ffG43a1.rtp, then clna.pdb and I don't forget add [CLNA] 
> in the aminoacid.dat, and now I run pdb2gmx, but dont work`s!.
> I reed the manual: when defining new molecules (non-protein)it is 
> preferable to create *.itp (seccion 5.6.2), but I dont know how to use 
> that!. Thank you. 
>                  Pablo. 
we need more information on your molecule.
is it  a residue in a protein chain or a single molecule? in the latter
case use the PRODRG webserver.
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Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
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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