What is the functional form of the AmoebaOutOfPlaneBendForce?
Posted: Wed Nov 03, 2021 2:26 am
Hi,
I'd like to use the AmoebaOutOfPlaneBendForce to achieve ring planarity. Could someone please explain the functional form this uses? The AMOEBA forcefield paper refers to it as:
"out-of-plane bending was restrained at sp2-hybridized trigonal centers with a Wilson-Decius cross function, 27"
27. Wilson EB, Decius JC, Cross PC. Molecular vibrations: the theory of infrared and raman vibrational spectra
Unfortunately I don't have access to that book. Searching the openmm repo on github turned up 4 results but none were the function definition.
The context is: writing the AutoDock Vina scoring function in OpenMM. This uses internal coordinates (groups of atoms rotate around rotatable bonds) meaning ring planarity gets lost. I saw that Paolo Tosco used the AmoebaOutOfPlaneBendForce when porting MMFF to OpenMM ,which gave me the idea: https://www.cresset-group.com/about/new ... ugh-openm/
Thanks a lot!
I'd like to use the AmoebaOutOfPlaneBendForce to achieve ring planarity. Could someone please explain the functional form this uses? The AMOEBA forcefield paper refers to it as:
"out-of-plane bending was restrained at sp2-hybridized trigonal centers with a Wilson-Decius cross function, 27"
27. Wilson EB, Decius JC, Cross PC. Molecular vibrations: the theory of infrared and raman vibrational spectra
Unfortunately I don't have access to that book. Searching the openmm repo on github turned up 4 results but none were the function definition.
The context is: writing the AutoDock Vina scoring function in OpenMM. This uses internal coordinates (groups of atoms rotate around rotatable bonds) meaning ring planarity gets lost. I saw that Paolo Tosco used the AmoebaOutOfPlaneBendForce when porting MMFF to OpenMM ,which gave me the idea: https://www.cresset-group.com/about/new ... ugh-openm/
Thanks a lot!