[gmx-users] ERROR atom 'X' has mass 0 (state A) / 0 (state B)
h.patel28 at herts.ac.uk
Fri Apr 28 17:41:17 CEST 2017
?Dear Gromacs users,
When running grompp to create 'ions.tpr' file for energy minimisation of a protein-ligand complex (following the protein-ligand complex tutorial), I am getting the error:
ERROR 1 [file mNEP2.top, line 19069]:
atom C2 (Res LIG-1) has mass 0 (state A) / 0 (state B)
Atom 3 'C2' in moleculetype 'zinc01509994' is not bound by a potential or constraint to any other atom in the same moleculetype.
I get this error for 12 C atoms of my ligand.
Line 19069 in my .top file is the number of solvent molecules in the [ molecules ] directive.
How do I resolve this, please? I am using Gromacs version 2016, and generated the ligand .itp/.top/.gro files using ACPYPE.?
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