Hi Guys, I am using Charmm27 ff for my protein and ligand system. I used SwissParam to generate the topology for my ligand. I included the obtained topology of my ligand as in Justin tutorial:
; Include Position restraint file #ifdef POSRES #include "posre.itp" #endif ; Include ligand topology #include "ligand.itp" ; Ligand position restraints #ifdef POSRES #include "posre_ligand.itp" #endif ; Include water topology #include "charmm27.ff/tip3p.itp" When I wanted to run NVT I obtained: Fatal error: Syntax error - File egcg.itp, line 7 Last line read: '[ atomtypes ] ' Invalid order for directive atomtypes However when I included my topology as: ; Include forcefield parameters #include "charmm27.ff/forcefield.itp" #include "ligand.itp" [ moleculetype ] ; Name nrexc ...................... ; Include Position restraint file #ifdef POSRES #include "posre.itp" #endif ; Ligand position restraints #ifdef POSRES #include "posre_egcg.itp" #endif ; Include water topology #include "charmm27.ff/tip3p.itp" ,,,, Everything seems to be ok! Any clue why is that? Regards, Steven
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