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Error: dihedral_potential type improperly specified in mcf file
- pobhomri
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5 years 3 months ago #572
by pobhomri
Dear Cassandra developers,
I am facing a problem when trying to run a test simulation of a NPT system containing one component. I inserted a new dihedral potential in the files input_routines.f90 and energy_routines.f90 called "sum ". Also, the molecule I am studying considers two different dihedral potentials: OPLS and sum. I could generate the mcf file and the fragments of the molecule; however, when I try to run the inp file, the following error appears: dihedral_potential type improperly specified in mcf file.
I have done some modifications in the mcf file but the error persists.
I would appreciate any help on this subject.
Many thanks in advance.
Perci Homrich.
Postdoctoral researcher at the University of São Paulo.
I am facing a problem when trying to run a test simulation of a NPT system containing one component. I inserted a new dihedral potential in the files input_routines.f90 and energy_routines.f90 called "sum ". Also, the molecule I am studying considers two different dihedral potentials: OPLS and sum. I could generate the mcf file and the fragments of the molecule; however, when I try to run the inp file, the following error appears: dihedral_potential type improperly specified in mcf file.
I have done some modifications in the mcf file but the error persists.
I would appreciate any help on this subject.
Many thanks in advance.
Perci Homrich.
Postdoctoral researcher at the University of São Paulo.
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