Possible error in Amber HydrogenBond force calculation

[anhi]

Reported by dstoeckel on 21 Dec 40540965 02:40 UTC It seems as if instead of a 12-10 potential a 14-12 potential is computed in line 825 of amberNonBonded.C:

tmp *= inverse_distance_12 *  (12 * LJ_data.values.A * inverse_distance_2 - 10 * LJ_data.values.B);

This is probably a bug. However the ForceField code is quite involved...

[anhi]

Commented by akdehof on 27 Jan 40936087 04:33 UTC Deferred to 1.4.1

[anhi]

Commented by chahuistle on 30 Aug 44026248 00:54 UTC This line of code doesn't exist anymore