[gmx-users] Topology include file "tip3p.itp" not found

Justin Lemkul jalemkul at vt.edu
Thu Nov 8 13:58:52 CET 2018

On 11/8/18 5:20 AM, Rahma Dahmani wrote:
> Dear Gromacs Users,
> I want to run MD simulation of ligand in water box , for that i have
> manually constructed a topology file of my ligand with antechamber tools
> then i used GROMACS instructions to build a box of water molecules
> (ligand_solv.gro), when i tried to minimize my structure (with grompp) i
> get this error
> """ *atomtype OW is not found* """"
> then i create manually tip3p.itp file (which contains tip3p parameters) to
> identify the water atom types and i added in my topology file the following
> commands:
> ; Include water topology
> #include "tip3p.itp"
> But i always get this error
> Topology include file "tip3p.itp" not found

If you #include a file without a path, grompp looks in the working 
directory or any directory specified by "include" in the .mdp file.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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