[gmx-users] opls error

[Rongliang Wu]

Hello gmx-users,

i ran grompp and came to such errors like 
-------------------------------------------------------
Program grompp, VERSION 3.3
Source code file: topio.c, line: 405

Fatal error:
Found a second defaults directive, file "/home/wurl/gromacs/share/gromacs/top/ff
oplsaa.itp", line 20
-------------------------------------------------------

i used itp files for my system, and line 18-20 in file "/home/wurl/gromacs/share/gromacs/top/ff
oplsaa.itp" is like :

[ defaults ]
; nbfunc	comb-rule	gen-pairs	fudgeLJ	fudgeQQ
1		3		yes		0.5	0.5

i don't know why this error can happen, i also similar error when using the water model sw.itp
 
Regards!
                    
Sincerely,

Rongliang Wu
State Key Laboratory
of Polymer Physics and Chemistry
Center of Molecular Science
Institute of Chemistry
Chinese Academy of Sciences
 				

　　　　　　　　　　wurl04 at iccas.ac.cn
　　　　　　　　　　2006-02-10