[gmx-users] CHARMMff using GROMACS 4.5.3

Gideon Lapidoth glapidoth at gmail.com
Wed Nov 23 18:00:24 CET 2011

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?



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


Tel: (972-3) 640-9824
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