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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