:math:`g(t)`:
.. math:: C_{fg}(t) ~=~ \left\langle f(\xi) g(\xi+t)\right\rangle_{\xi}
+ :label: eqncrosscorr
however, in |Gromacs| there is no standard mechanism to do this
(**note:** you can use the ``xmgr`` program to compute cross correlations).
points with the same statistical accuracy:
.. math:: C_f(j\Delta t) ~=~ \frac{1}{M}\sum_{i=0}^{N-1-M} f(i\Delta t)f((i+j)\Delta t)
+ :label: eqncorrstataccuracy
Here of course :math:`j < M`. :math:`M` is sometimes referred to as the
time lag of the correlation function. When we decide to do this, we
spacing of :math:`M\Delta t` (where :math:`kM \leq N`):
.. math:: C_f(j\Delta t) ~=~ \frac{1}{k}\sum_{i=0}^{k-1} f(iM\Delta t)f((iM+j)\Delta t)
+ :label: eqncorrblockaveraging
However, one needs very long simulations to get good accuracy this way,
because there are many fewer points that contribute to the ACF.
calculates the *velocity autocorrelation function*.
.. math:: C_{\mathbf{v}} (\tau) ~=~ \langle {\mathbf{v}}_i(\tau) \cdot {\mathbf{v}}_i(0) \rangle_{i \in A}
+ :label: eqnvelocityautocorr
The self diffusion coefficient can be calculated using the Green-Kubo
relation \ :ref:`108 <refAllen87>`:
.. math:: D_A ~=~ {1\over 3} \int_0^{\infty} \langle {\bf v}_i(t) \cdot {\bf v}_i(0) \rangle_{i \in A} \; dt
+ :label: eqndiffcoeff
which is just the integral of the velocity autocorrelation function.
There is a widely-held belief that the velocity ACF converges faster
correlation function* for particles of type :math:`A` is calculated as
follows by :ref:`gmx dipoles <gmx dipoles>`:
-.. math::
-
- C_{\mu} (\tau) ~=~
- \langle {\bf \mu}_i(\tau) \cdot {\bf \mu}_i(0) \rangle_{i \in A}
+.. math:: C_{\mu} (\tau) ~=~
+ \langle {\bf \mu}_i(\tau) \cdot {\bf \mu}_i(0) \rangle_{i \in A}
+ :label: eqndipolecorrfunc
with :math:`{\bf \mu}_i = \sum_{j \in i} {\bf r}_j q_j`. The dipole
correlation time can be computed using :eq:`eqn. %s <eqncorrtime>`.