[gmx-users] second defaults directive

Erik Lindahl lindahl at stanford.edu
Wed Jul 2 19:38:01 CEST 2003


You are probably including the forcefield twice (perhaps both from 
lipids.itp and the main xxx.top). Alternatively, lipids.itp might 
contain a full forcefield declaration too..

By default, Gromacs first searches the local directory, and then the 
top directory. You can set a directory to search with the GMXLIB 
environment variable.



On Wednesday, July 2, 2003, at 10:27 AM, Derrick Guang Yuh Lee wrote:

> has anyone experienced the Fatal error known as "second defaults
> directive" ? i'm kinda curious about this because in the top file that 
> i
> am using, it references the "lipid.itp", but as long as the file 
> exsists,
> i get the following error:
> Fatal error: Found a second
> defaults directive, file "/usr/local/share/gromacs/top/lipid.itp", 
> line 9
> as soon as i rename the file though, it goes away, but i know that i 
> need
> the file and part way through the process of using grompp, i see if 
> split
> out the following:
> calling /lib/cpp...
> dppc128.top:4:21: lipid.itp: No such file or directory
> so, any suggestions about this one? thanks.
>  - derrick
>  derrick Lee
>  faculty of Science
>  Memorial University of Newfoundland
>  k24dgyl at mun.ca or derrickglee at hotmail.com
> "a teacher is never a giver of truth - he is a guide, a pointer to the
> truth that each student must find for himself. a good teacher is 
> merely a
> catalyst."
>                                                               - bruce 
> lee
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