[gmx-users] CHARMMff using GROMACS 4.5.3

[Gideon Lapidoth]

Hi all,
I am trying to run a simulation of a protein and ligand system using
Gromacs 4.5.3 and CHARMMff. prior to running this system I ran the protein
as is with out adding the ligand, and the simulation was fine.
Ligand parametrization was done using the SwissParam server. when trying to
run EM I got the following error message:

"Syntax error - File ligand.itp, line 7
Last line read:
'[ atomtypes ] '
Invalid order for directive atomtypes"

Obviously the outputted itp format given by SwissParam is wrong. can anyone
direct me as to the changes needed to correct this mistake?

Thanks!


-- 

Gideon Lapidoth,

M.Sc candidate

Hemi Gutman Biophysics Lab

Department of Biochemistry & Molecular Biology

George S. Wise Faculty of Life Sciences

Tel Aviv University

Israel 69978

<http://ashtoret.tau.ac.il/>

Tel: (972-3) 640-9824
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