Unverified Commit f17550bb authored by peastman's avatar peastman Committed by GitHub
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Improved documentation for LangevinMiddleIntegrator (#2849)

* Improved documentation for LangevinMiddleIntegrator

* Fixed a unicode character that caused problems on Windows
parent 54cc89e5
......@@ -40,9 +40,15 @@ namespace OpenMM {
/**
* This is an Integrator which simulates a System using Langevin dynamics, with
* the LFMiddle discretization (http://dx.doi.org/10.1021/acs.jpca.9b02771).
* the LFMiddle discretization (J. Phys. Chem. A 2019, 123, 28, 6056-6079).
* This method tend to produce more accurate configurational sampling than other
* discretizations, such as the one used in LangevinIntegrator.
*
* The algorithm is closely related to the BAOAB discretization
* (Proc. R. Soc. A. 472: 20160138). Both methods produce identical trajectories,
* but LFMiddle returns half step (leapfrog) velocities, while BAOAB returns
* on-step velocities. The former provide a much more accurate sampling of the
* thermal ensemble.
*/
class OPENMM_EXPORT LangevinMiddleIntegrator : public Integrator {
......
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