[gmx-users] grompp error with gromacs-3.3

[Pim Schravendijk]

> I am trying to use grompp in the recently released 3.3 to treat a system of
> protein and ligand. However, with the same itp files used in 3.2.1, there is
> error message saying that
> 
> ERROR 2 [file "ligand.itp", line 185]:
>    Too many parameters
> ERROR 3 [file "ligand.itp", line 186]:
>    Too many parameters
> ERROR 4 [file "ligand.itp", line 187]:
>    Too many parameters
> ...
> 
> I checked that line and it contains information for dihedrals (made by
> prodrg webserver)
> [ dihedrals ]
> ; ai  aj  ak  al  fu    c0, c1, m, ...
>    3   1   4  13   2     35.3  334.8 0     35.3  334.8 0 ; imp   C2* 
> O2*  C3*  C1*
>    4   3   5  11   2     35.3  334.8 0     35.3  334.8 0 ; imp   C3* 
> C2*  O3*  C4*
> 
> Could you give me some suggestions? Thanks.
> 
> Lei Zhou
> Columbia University
> New York, NY

Maybe you have a line break behind C2* so that O2* and the rest appear on 
a new line ? I have had frustrating hours with grompp because of problems 
like this :) 

--
Pim Schravendijk - PhD Student
Max Planck Institute for Polymer Research
http://www.mpip-mainz.mpg.de/~schraven/