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MDTraj vs openmm torsion equilibrium angles #12
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So it definitely looks like we need to shift the torsion equilibrium angle by 180 degrees to be consistent with MDTraj. For example, if we want the torsions to be measured as +50 degrees in MDTraj or VMD, we need to input into openMM an equilibrium value of -130. I'm thinking we can have a user input the torsion as +50 degrees, and convert the angle internally in cgmodel.py. However, this all seems to go against this convention from openmm documentation: The θ=0 for cis configuration is what MDTraj uses. |
I'd post an issue with OpenMM to ask for clarification. I'm not sure it totally matters, as long as the documentation is clear. |
Was thinking about the periodic torsion potentials again - what we are seeing for periodicity of 1 makes perfect sense actually because theta_0 is a phase offset, not an equilibrium value. At theta_0, the potential is at a maximum, and at (180-theta_0) a minimum. Likewise, if we use periodicity of 3, the maximums are (theta_0/3, theta_0/3+120, theta_0-120), On a related note to shirtsgroup/cg_openmm#53, it seems that using a single periodic torsion, if we want a symmetric potential about theta=0, we are limited to minima at +/-60 for periodicity=3, +/-90 for periodicity=2, and so on. That will probably work for the first paper but we will definitely want the sums of periodic terms in the future. |
There seems to be a mismatch between the definition of the equilibrium torsion angle in openmm for periodic torsions, and MDTraj compute_dihedrals function.
OpenMM periodic torsion defines 0 degrees as the cis conformation.
For example, if I set backbone torsion equilibrium angle to 130 degrees, and enforce no other torsions, we get a torsion distribution like this, centered at about -30 degrees (this also forms a very nice helix!). There may be sterics or nonbonded interactions preventing it reaching the set value, which I'm guessing should be -50.
torsion_dist_state10.pdf
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