[gmx-users] Dihedral Coeffecient Conversion

Edwin Fernando Gomez efgomez at my.uno.edu
Tue Oct 27 14:35:10 CET 2015


I am an undergraduate worker and I am trying to convert a Gromacs Ryckaert-Bellemans form dihedral to AMBER dihedral form. The dihedral I am interested in is:

CM-CT-CT-NT      3      3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom

This dihedral comes from the oplsaaff.itp file. I want to know if there is a formula specific for converting Gromacs Ryckaert-Bellemans form to AMBER form. I have been looking at the gromacs manual and the AMBER manual and I have not seen a formula for conversion from one force field functional form to the other. Any help would be greatly appreciated. Thank you,

Best regards,


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