[gmx-users] grompp error with gromacs-3.3

[David]

On Sat, 2005-10-15 at 21:43 -0400, Lei Zhou wrote:
> Hi, 
> 
> 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*

There shouldn't be a zero in the parameter section. The new grompp may
be a bit stricter on checking the input. Impropers take two parameters
only (plus two for FEP).

> 
> Could you give me some suggestions? Thanks.
> 
> Lei Zhou 
> Columbia University
> New York, NY
> 
> 
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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://xray.bmc.uu.se/~spoel
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