Commit d688fca9 authored by peastman's avatar peastman
Browse files

Jason's fixes to documentation

parent 4995e754
...@@ -131,7 +131,7 @@ Each torsion is represented by an energy term of the form ...@@ -131,7 +131,7 @@ Each torsion is represented by an energy term of the form
where :math:`\theta` is the dihedral angle formed by the four particles, :math:`\theta_0` where :math:`\theta` is the dihedral angle formed by the four particles, :math:`\theta_0`
is the equilibrium angle, *n* is the periodicity, and *k* is is the phase offset, *n* is the periodicity, and *k* is
the force constant. the force constant.
RBTorsionForce RBTorsionForce
...@@ -205,7 +205,7 @@ second derivatives at both ends ...@@ -205,7 +205,7 @@ second derivatives at both ends
When an exception has been added for a pair of particles, :math:`\sigma` and :math:`\epsilon` When an exception has been added for a pair of particles, :math:`\sigma` and :math:`\epsilon`
are the parameters specified by the exception. Otherwise they are determined are the parameters specified by the exception. Otherwise they are determined
from the parameters of the individual particles using the Lorentz-Bertelot from the parameters of the individual particles using the Lorentz-Berthelot
combining rule: combining rule:
.. math:: .. math::
...@@ -458,14 +458,14 @@ between particles *i* and *j*\ . :math:`f_\text{GB}(d_{ij}, R_i, R_j)` is defin ...@@ -458,14 +458,14 @@ between particles *i* and *j*\ . :math:`f_\text{GB}(d_{ij}, R_i, R_j)` is defin
.. math:: .. math::
{f}_{\text{GB}}\left({d}_{ij},{R}_{i},{R}_{j}\right)={\left[{d}_{{ij}^{2}}+{R}_{i}{R}_{j}\text{exp}\left(\frac{-{d}_{ij}}{{4R}_{i}{R}_{j}}\right)\right]}^{1/2} {f}_{\text{GB}}\left({d}_{ij},{R}_{i},{R}_{j}\right)={\left[{d}_{ij}^2+{R}_{i}{R}_{j}\text{exp}\left(\frac{-{d}_{ij}^2}{{4R}_{i}{R}_{j}}\right)\right]}^{1/2}
:math:`R_i` is the Born radius of particle *i*\ , which calculated as :math:`R_i` is the Born radius of particle *i*\ , which calculated as
.. math:: .. math::
R_i=\frac{1}{\rho_i^{-1}-r_i^{-1}\text{tanh}\left(\alpha \Psi_{i}-{\beta \Psi}_{{i}^{2}}+{\gamma \Psi}_{{i}^{3}}\right)} R_i=\frac{1}{\rho_i^{-1}-r_i^{-1}\text{tanh}\left(\alpha \Psi_{i}-{\beta \Psi}_i^2+{\gamma \Psi}_i^3\right)}
where :math:`\alpha`, :math:`\beta`, and :math:`\gamma` are the GB\ :sup:`OBC`\ II parameters :math:`\alpha` = 1, :math:`\beta` = 0.8, and :math:`\gamma` = where :math:`\alpha`, :math:`\beta`, and :math:`\gamma` are the GB\ :sup:`OBC`\ II parameters :math:`\alpha` = 1, :math:`\beta` = 0.8, and :math:`\gamma` =
...@@ -622,7 +622,7 @@ weight function ...@@ -622,7 +622,7 @@ weight function
where :math:`\Delta E` is the change in potential energy resulting from the step, where :math:`\Delta E` is the change in potential energy resulting from the step,
\ *P* is the system pressure, *N* is the number of molecules in the \ *P* is the pressure being applied to the system, *N* is the number of molecules in the
system, :math:`k_B` is Boltzmann’s constant, and *T* is the system system, :math:`k_B` is Boltzmann’s constant, and *T* is the system
temperature. In particular, if :math:`\Delta W\le 0` the step is always accepted. temperature. In particular, if :math:`\Delta W\le 0` the step is always accepted.
If :math:`\Delta W > 0`\ , the step is accepted with probability If :math:`\Delta W > 0`\ , the step is accepted with probability
......
...@@ -46,7 +46,7 @@ namespace OpenMM { ...@@ -46,7 +46,7 @@ namespace OpenMM {
* This class implements nonbonded interactions between particles, including a Coulomb force to represent * This class implements nonbonded interactions between particles, including a Coulomb force to represent
* electrostatics and a Lennard-Jones force to represent van der Waals interactions. It optionally supports * electrostatics and a Lennard-Jones force to represent van der Waals interactions. It optionally supports
* periodic boundary conditions and cutoffs for long range interactions. Lennard-Jones interactions are * periodic boundary conditions and cutoffs for long range interactions. Lennard-Jones interactions are
* calculated with the Lorentz-Bertelot combining rule: it uses the arithmetic mean of the sigmas and the * calculated with the Lorentz-Berthelot combining rule: it uses the arithmetic mean of the sigmas and the
* geometric mean of the epsilons for the two interacting particles. * geometric mean of the epsilons for the two interacting particles.
* *
* To use this class, create a NonbondedForce object, then call addParticle() once for each particle in the * To use this class, create a NonbondedForce object, then call addParticle() once for each particle in the
...@@ -221,7 +221,7 @@ public: ...@@ -221,7 +221,7 @@ public:
* Add the nonbonded force parameters for a particle. This should be called once for each particle * Add the nonbonded force parameters for a particle. This should be called once for each particle
* in the System. When it is called for the i'th time, it specifies the parameters for the i'th particle. * in the System. When it is called for the i'th time, it specifies the parameters for the i'th particle.
* For calculating the Lennard-Jones interaction between two particles, the arithmetic mean of the sigmas * For calculating the Lennard-Jones interaction between two particles, the arithmetic mean of the sigmas
* and the geometric mean of the epsilons for the two interacting particles is used (the Lorentz-Bertelot * and the geometric mean of the epsilons for the two interacting particles is used (the Lorentz-Berthelot
* combining rule). * combining rule).
* *
* @param charge the charge of the particle, measured in units of the proton charge * @param charge the charge of the particle, measured in units of the proton charge
...@@ -242,7 +242,7 @@ public: ...@@ -242,7 +242,7 @@ public:
/** /**
* Set the nonbonded force parameters for a particle. When calculating the Lennard-Jones interaction between two particles, * Set the nonbonded force parameters for a particle. When calculating the Lennard-Jones interaction between two particles,
* it uses the arithmetic mean of the sigmas and the geometric mean of the epsilons for the two interacting particles * it uses the arithmetic mean of the sigmas and the geometric mean of the epsilons for the two interacting particles
* (the Lorentz-Bertelot combining rule). * (the Lorentz-Berthelot combining rule).
* *
* @param index the index of the particle for which to set parameters * @param index the index of the particle for which to set parameters
* @param charge the charge of the particle, measured in units of the proton charge * @param charge the charge of the particle, measured in units of the proton charge
......
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