[gmx-users] [Fwd: Na.itp problem]

[David van der Spoel]

-------- Original Message --------
Subject: 	Na.itp problem
Date: 	Sat, 24 Dec 2005 12:01:11 +0330
From: 	hnam <mahnam at ibb.ut.ac.ir>
To: 	David van der Spoel <spoel at xray.bmc.uu.se>

Thank you very much for  your guide.
I replace 9 Na with water in tpr file by genion then fix the topology
file by subtracting 9 from the number of solvent molecules and add 9 Na
molecules.
when I do grompp with *pr.mdp* ,it says:
Source code file: toppush.c, line: 887
Fatal error:
*moleculetype NA+ is redefined*

This error seems  strange since the molecule type Na is define in
ions.itp.In addition i made a separate  Na.itp and inculde it to top file .
Let me know  what I'm doing wrong.
Thank you very much in advance
Institute of  Biochemistry  and  Biophysics (IBB)
Tehran University
P.O.box 1417614411
Tehran
Iran


-- 
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://xray.bmc.uu.se/~spoel
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