GROMACS version: 2019
GROMACS modification no
Dear Gromacs people,
I need to calculate the binding free energy between a metal organic framework (including Zr) and a protein. I used the OBGMX program to generate UFF force field parameters for the MOF and MD simulation has been done successfully. But, I receive the following error after running gmx_MMPBSA program:
FATAL: Atom .R<UFF 311>.A<Zr34 5> does not have a type.
FATAL: Atom .R<UFF 311>.A<O_3 4> does not have a type.
FATAL: Atom .R<UFF 311>.A<O_2 3> does not have a type.
FATAL: Atom .R<UFF 311>.A<C_R 2> does not have a type.
FATAL: Atom .R<UFF 311>.A<C_2 1> does not have a type
May I ask you to help me in resolving the problem? Is it possible for gmx_MMPBSA to read atom types from the atomtypes.itp file?
Best regards,
Bahareh