[gmx-users] Fourier dihedrals

[Erik Marklund]

Dear all,

I am looking in the manual at how the Fourier dihedrals are defined, and there appears to be a discrepancy between section 5.5 and the table of topology directives in 5.14. 5.5 shows an equation with four coefficients (F1, F2, F3, F4), whereas the table shows 5 coefficients for the Fourier-type dihedrals (C1,C2,C3,C4,C5). How does gromacs actually handle this? With 4 or 5 parameters?

Kind regards,
Erik
______________________________________________
Erik Marklund, PhD, Associate Professor of Biochemistry
Associate Senior Lecturer in Computational Biochemistry
Department of Chemistry – BMC, Uppsala University
+46 (0)18 471 4562
erik.marklund at kemi.uu.se<mailto:erik.marklund at kemi.uu.se>









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