[gmx-users] opls error

Rongliang Wu wurl04 at iccas.ac.cn
Fri Feb 10 08:21:23 CET 2006

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

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

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