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if (isize != nbParticles) gmx_fatal(FARGS, "Number of atoms in group %i does not match number of FDA points %i.", isize, nbParticles);
Most likely the intention of the check was to ensure that all residue interactions are covered, which makes only somehow sense for complete protein self-interactions. For interactions between two proteins the check will fail.
The line will be removed in the analysis modules fda_graph, fda_shortest_path, and fda_show_stress.
The text was updated successfully, but these errors were encountered:
gromacs-fda/src/gromacs/gmxana/gmx_fda_graph.cpp
Line 119 in 9936923
Most likely the intention of the check was to ensure that all residue interactions are covered, which makes only somehow sense for complete protein self-interactions. For interactions between two proteins the check will fail.
The line will be removed in the analysis modules fda_graph, fda_shortest_path, and fda_show_stress.
The text was updated successfully, but these errors were encountered: