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It seems that redefinition comes from including tow different
ions.itp files, here:<br>
<blockquote
cite="mid:CAAr94NP_ErtecRB_myzyVhx9e6UVZk6pmdr1D_vmbVydQX4XPg@mail.gmail.com"
type="cite">
; Include topology for ions<br>
#include "gromos43a1.ff/ions.itp"<br>
#include "ions.itp"</blockquote>
<br>
Javier<br>
<br>
<br>
El 06/06/12 10:51, Seera Suryanarayana escribió:
<blockquote
cite="mid:CAAr94NP_ErtecRB_myzyVhx9e6UVZk6pmdr1D_vmbVydQX4XPg@mail.gmail.com"
type="cite">Dear all gromacs users,<br>
<br>
After added the counter ions to
the top file and further i used 'grompp' commond,i got the
following error.<br>
<br>
Fatal error:<br>
moleculetype
CU1 is redefined.<br>
<br>
This error occurs due the
duplication of CU1 in .top file. But i cannot find that error in
my .top file.Here i am sending my .top file. Kindly tell me how to
overcome this error.<br>
<br>
<br>
<br>
<br>
;<br>
; File '1UZ9.top' was generated<br>
; By user: onbekend (0)<br>
; On host: onbekend<br>
; At date: Thu Jun 7 13:55:15 2012<br>
;<br>
; This is a standalone topology file<br>
;<br>
; It was generated using program:<br>
; pdb2gmx - VERSION 4.5.5<br>
;<br>
; Command line was:<br>
; pdb2gmx -f 1UZ9.pdb -o 1UZ9.gro -p 1UZ9.top<br>
;<br>
; Force field was read from the standard Gromacs share
directory.<br>
;<br>
<br>
; Include forcefield parameters<br>
#include "gromos43a1.ff/forcefield.itp"<br>
<br>
; Include chain topologies<br>
#include "1UZ9_Protein_chain_A.itp"<br>
#include "1UZ9_Protein_chain_B.itp"<br>
<br>
; Include water topology<br>
#include "gromos43a1.ff/spc.itp"<br>
<br>
#ifdef POSRES_WATER<br>
; Position restraint for each water oxygen<br>
[ position_restraints ]<br>
; i funct fcx fcy fcz<br>
1 1 1000 1000 1000<br>
#endif<br>
<br>
; Include topology for ions<br>
#include "gromos43a1.ff/ions.itp"<br>
#include "ions.itp"<br>
[ system ]<br>
; Name<br>
Protein in water<br>
<br>
[ molecules ]<br>
; Compound #mols<br>
Protein_chain_A 1<br>
Protein_chain_B 1<br>
SOL 13532<br>
NA charge 3<br>
/Add NA ions<br>
<br>
Thanks and regards<br>
<br>
Suryanarayana Seera,<br>
JRF,<br>
India. <br>
<br>
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<br>
</blockquote>
<br>
<div class="moz-signature">-- <br>
Javier CEREZO BASTIDA<br>
PhD Student<br>
Physical Chemistry<br>
Universidad de Murcia<br>
Murcia (Spain)<br>
Tel: (+34)868887434
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