Invalid Order for Atomtypes in The Server Generated .itp File

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A repository for tutorials and FAQ's about LigParGen

http://traken.chem.yale.edu/ligpargen/

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Invalid Order for Atomtypes in The Server Generated .itp File #58

Open MikeBie opened 4 years ago

MikeBie commented 4 years ago

Issue Information

Software name & Version : Gromacs 2020.2 Method: oplsaam.ff force field Command: gmx grompp -f ions.mdp -c solv.gro -p topol.top -o ions.tpr Error:

Fatal error: Syntax error - File lig.itp, line 6 Last line read: '[ atomtypes ]' Invalid order for directive atomtypes

MikeBie commented 4 years ago

I figured it out. The atom type parameters data has to be removed from the .itp file and put in a separate file with a .prm extension, which is referenced then in the topology file. Might consider to add this to the code to have the prm file generated?