[gmx-users] grompp error

[David van der Spoel]

Dhananjay wrote:
> Hello all,
> 
> I am trying to minimise a structure having 3 chains and each of having 
> 90 residues. While running grompp , I got following error.
> Please tell me how to fix this error.

chapter 5.

wiki.gromacs.org
> 
> Thanking you in advance .....
> 
> 
> creating statusfile for 1 node...
> checking input for internal consistency...
> calling /usr/bin/cpp...
> human_resistin_A43_mut_D43.top:11:23: error: ffG43a1.itp: No such file 
> or directory
> human_resistin_A43_mut_D43.top:19:19: error: spc.itp: No such file or 
> directory
> human_resistin_A43_mut_D43.top:29:20: error: ions.itp: No such file or 
> directory
> cpp exit code: 256
> Tried to execute: '/usr/bin/cpp  
> -I:/home/soft/GromacSingle/share/gromacs/top:/home/soft/GromacSingle/share/gromacs/top 
> -DFLEX_SPC human_resistin_A43_mut_D43.top > grompp6I6a2P'
> The '/usr/bin/cpp' command is defined in the .mdp file
> processing topology...
> Cleaning up temporary file grompp6I6a2P
> -------------------------------------------------------
> Program grompp, VERSION 3.3.1
> Source code file: topio.c, line: 388
> 
> Fatal error:
> Invalid order for directive moleculetype, file 
> ""human_resistin_A43_mut_D43_A.itp"", line 10
> -------------------------------------------------------
> 
> "Confirmed" (Star Trek)
> 
> 
> 
> 
> 
> 
> --  Dhananjay
> 
> 
> ------------------------------------------------------------------------
> 
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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se