Amber force field單位轉換到Gromacs

For non-bonded:

• εgro=εGAFF·4.184
• σgro=RGAFF·25/6  * 1/10 = 0.17818·RGAFF

For bonded:

• Bonds: b0gro = b0GAFF / 10   ;    kb,gro = kb,GAFF /10 *2 *4.184
• Angles: Egro = Emin/2 cth = EGAFF *2 * 4.184
• Dihedrals: kdgro = PKGAFF * 4.184 / IDIVFGAFF

參考

https://gcm.upc.edu/en/members/luis-carlos/molecular-dynamics
https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2015-September/101115.html
https://github.com/lanl/gromacs-kokkos/blob/master/src/gromacs/math/units.h