Error: dihedral_potential type improperly specified in mcf file

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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

File Attachment:

File Name: LLO_2019-01-11.mcf
File Size:18 KB
". 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.

File Attachment:

File Name: energy_routines.txt
File Size:119 KB

File Attachment:

File Name: input_routines.txt
File Size:240 KB

File Attachment:

File Name: LLO.inp
File Size:4 KB
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