[gmx-users] opls error

[Yang Ye]

It is not ffoplsaa.itp's problem but you have quoted it (with #include) for
more than one time in your topology.

Yang Ye

> -----Original Message-----
> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
> On Behalf Of Rongliang Wu
> Sent: Friday, February 10, 2006 3:21 PM
> To: gmx-users
> Subject: [gmx-users] opls error
> 
> 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