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tsoc
openmm
Commits
a1579238
Unverified
Commit
a1579238
authored
Feb 24, 2026
by
Peter Eastman
Committed by
GitHub
Feb 24, 2026
Browse files
Improved documentation on CMMotionRemover (#5219)
parent
2c287f10
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docs-source/usersguide/theory/02_standard_forces.rst
docs-source/usersguide/theory/02_standard_forces.rst
+4
-2
openmmapi/include/openmm/CMMotionRemover.h
openmmapi/include/openmm/CMMotionRemover.h
+4
-1
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docs-source/usersguide/theory/02_standard_forces.rst
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a1579238
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@@ -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
velocity of the system:
.. math::
\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
\ *i*\ . It then subtracts :math:`\mathbf{v}_\text{CM}` from the velocity of every
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
*********
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openmmapi/include/openmm/CMMotionRemover.h
View file @
a1579238
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@@ -37,8 +37,11 @@
namespace
OpenMM
{
/**
* This class prevents the center of mass of a System from drifting.
A
t
each time step, it
calculates the
* This class prevents the center of mass of a System from drifting.
I
t
periodically
calculates the
* 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
{
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