Commit 1f54f70c authored by peastman's avatar peastman
Browse files

Fixed lots of errors in User Guide, especially in equations

parent 4fccce3e
...@@ -723,6 +723,12 @@ produce an error since no water parameters are defined: ...@@ -723,6 +723,12 @@ produce an error since no water parameters are defined:
forcefield = ForceField('amber10.xml') forcefield = ForceField('amber10.xml')
Be aware that some force fields and water models include "extra particles", such
as lone pairs or Drude particles. Examples include the CHARMM polarizable force
field and all of the 4 and 5 site water models. To use these force fields, you
must first add the extra particles to the Topology. See section
:ref:`adding-or-removing-extra-particles` for details.
AMBER Implicit Solvent AMBER Implicit Solvent
====================== ======================
...@@ -1331,6 +1337,8 @@ Allowed values for :code:`positiveIon` are 'Cs+', 'K+', 'Li+', 'Na+', and ...@@ -1331,6 +1337,8 @@ Allowed values for :code:`positiveIon` are 'Cs+', 'K+', 'Li+', 'Na+', and
some force fields do not include parameters for all of these ion types, so you some force fields do not include parameters for all of these ion types, so you
need to use types that are supported by your chosen force field. need to use types that are supported by your chosen force field.
.. _adding-or-removing-extra-particles:
Adding or Removing Extra Particles Adding or Removing Extra Particles
********************************** **********************************
......
...@@ -3553,7 +3553,7 @@ Hamiltonian is given by ...@@ -3553,7 +3553,7 @@ Hamiltonian is given by
.. math:: .. math::
H=\sum _{k=1}^{n}\left(\frac{{p}_{{k}^{2}}}{2m}+E({q}_{k})+\frac{m({k}_{B}Tn)^{2}}{2h^{2}}({q}_{k}-{q}_{k-1})^{2}\right) H=\sum _{k=1}^{n}\left(\frac{{p}_{{k}^{2}}}{2m}+E({q}_{k})+\frac{m({k}_{B}Tn)^{2}}{2\hbar^{2}}({q}_{k}-{q}_{k-1})^{2}\right)
This Hamiltonian resembles that of a system of classical ring polymers where This Hamiltonian resembles that of a system of classical ring polymers where
...@@ -3569,7 +3569,7 @@ needed to converge a calculation can be estimated using\ :cite:`Markland2008`\ ...@@ -3569,7 +3569,7 @@ needed to converge a calculation can be estimated using\ :cite:`Markland2008`\
.. math:: .. math::
n>\frac{h\omega_{max}}{{k}_{B}T} n>\frac{\hbar\omega_{max}}{{k}_{B}T}
where :math:`\omega_{max}` is the highest frequency in the problem. For example, for where :math:`\omega_{max}` is the highest frequency in the problem. For example, for
......
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