Unverified Commit a1579238 authored by Peter Eastman's avatar Peter Eastman Committed by GitHub
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Improved documentation on CMMotionRemover (#5219)

parent 2c287f10
...@@ -913,15 +913,17 @@ removing all center of mass motion. At the start of every *n*\ ’th time step ...@@ -913,15 +913,17 @@ removing all center of mass motion. At the start of every *n*\ ’th time step
(where *n* is set by the user), it calculates the total center of mass (where *n* is set by the user), it calculates the total center of mass
velocity of the system: velocity of the system:
.. math:: .. math::
\mathbf{v}_\text{CM}=\frac{\sum _{i}{m}_{i}\mathbf{v}_{i}}{\sum _{i}{m}_{i}} \mathbf{v}_\text{CM}=\frac{\sum _{i}{m}_{i}\mathbf{v}_{i}}{\sum _{i}{m}_{i}}
where :math:`m_i` and :math:`\mathbf{v}_i` are the mass and velocity of particle where :math:`m_i` and :math:`\mathbf{v}_i` are the mass and velocity of particle
\ *i*\ . It then subtracts :math:`\mathbf{v}_\text{CM}` from the velocity of every \ *i*\ . It then subtracts :math:`\mathbf{v}_\text{CM}` from the velocity of every
particle. particle.
CMMotionRemover is an effective way to prevent the system from drifting, but it is
not a rigorous constraint. The center of mass may still move slightly, and may
still be observed to have a small nonzero velocity.
RMSDForce RMSDForce
********* *********
......
...@@ -37,8 +37,11 @@ ...@@ -37,8 +37,11 @@
namespace OpenMM { namespace OpenMM {
/** /**
* This class prevents the center of mass of a System from drifting. At each time step, it calculates the * This class prevents the center of mass of a System from drifting. It periodically calculates the
* center of mass momentum, then adjusts the individual particle velocities to make it zero. * center of mass momentum, then adjusts the individual particle velocities to make it zero.
*
* CMMotionRemover is an effective way to prevent the system from drifting, but it is not a rigorous constraint.
* The center of mass may still move slightly, and may still be observed to have a small nonzero velocity.
*/ */
class OPENMM_EXPORT CMMotionRemover : public Force { class OPENMM_EXPORT CMMotionRemover : public Force {
......
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