[gmx-users] grompp error

[David van der Spoel]

Rongliang Wu wrote:
> Hello, gmx-users，
> 	i finished compiling the gromacs-3.3.1 but when i run genbox it said aminoacids.dat not found. then i set the GMXLIB environmental variable to find the top folder. 
> 	but when i used the grompp command it said:
> 
> ao7.top:11:24: ffoplsaa.itp: No such file or directory
> ao7.top:648:19: spc.itp: No such file or directory
> ao7.top:658:20: ions.itp: No such file or directory
> cpp exit code: 256
> Tried to execute: '/usr/bin/cpp  -I/export/home/wurl/software/gromacs/share/gromacs/top:  ao7.top > gromppDx0yaF'
> The '/usr/bin/cpp' command is defined in the .mdp file
> processing topology...
> Cleaning up temporary file gromppDx0yaF
> -------------------------------------------------------
> Program grompp, VERSION 3.3.1
> Source code file: topio.c, line: 388
> 
> Fatal error:
> Invalid order for directive moleculetype, file ""ao7.top"", line 13
> -------------------------------------------------------
> 
> it is clear that the program still cannot find the itp files in the top folder?
> why? is there anyother environmental variables that i didnot set ?
Did you do
source GMXRC ?

Or otherwise, did you clean up previous installations beforehand?
> 
> Regards
> 
> Thanks
>  				
> 
> 　　　　　　　　Rongliang Wu
> 　　　　　　　　wurl04 at iccas.ac.cn
> 　　　　　　　　　　2006-04-09
> 
> 
> ------------------------------------------------------------------------
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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