[gmx-users] Re: Error during executing the protein ligand tutorial

[Mark Abraham]

On 21/06/2011 3:03 PM, bharat gupta wrote:
> Now I changed the .top file in this way and I am getting this error now :-
>
> change :- ; Include forcefield parameters
> #include "charmm27.ff/forcefield.itp"
>
> ;Include ligand topology
> #include "PTR.itp"
>
> [ moleculetype ]
> ; Name            nrexcl
> Protein_chain_A     3
>
> =====================
>
> error:-
>
>
> Ignoring obsolete mdp entry 'title'
>
> Back Off! I just backed up mdout.mdp to ./#mdout.mdp.8#
> Generated 23220 of the 23220 non-bonded parameter combinations
> Generating 1-4 interactions: fudge = 1
> Generated 20092 of the 23220 1-4 parameter combinations
> Excluding 3 bonded neighbours molecule type 'Protein_chain_A'
>
> -------------------------------------------------------
> Program grompp, VERSION 4.5.4
> Source code file: toppush.c, line: 1987
>
> Fatal error:
> No such moleculetype LIG
> For more information and tips for troubleshooting, please check the 
> GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------

You have to make an attempt to solve your own problems :-) We have 
better things to do than oversee every move you make. Follow that link 
and read about this issue.

Mark