diff --git a/doc/src/Howto_bioFF.rst b/doc/src/Howto_bioFF.rst index 8b0ae43b9f..a4a53a4f42 100644 --- a/doc/src/Howto_bioFF.rst +++ b/doc/src/Howto_bioFF.rst @@ -23,15 +23,15 @@ The `CHARMM force field `_ :ref V = & \sum_{bonds} E_b + \sum_{angles} \!E_a + \!\overbrace{\sum_{dihedral} \!\!E_d}^{\substack{ \text{charmm} \\ \text{charmmfsw} - }} +\!\! \sum_{impropers} \!\!\!E_i + \!\!\!\!\overbrace{\sum_{pairs} \left(E_{LJ}+E_{coul}\right)}^{\substack{ + }} +\!\! \sum_{impropers} \!\!\!E_i + \!\!\!\!\!\!\overbrace{\sum_{pairs} \left(E_{LJ}+E_{coul}\right)}^{\substack{ \text{lj/charmm/coul/charmm} \\ \text{lj/charmm/coul/charmm/implicit} \\ \text{lj/charmm/coul/long} \\ \text{lj/charmm/coul/msm} \\ \text{lj/charmmfsw/coul/charmmfsh} \\ - \text{lj_charmmfsw/coul/long} + \text{lj/charmmfsw/coul/long} }} \\[0.6em] - & \qquad \!\!\!\!+ \sum_{special}\! E_s + \sum_{residues} \text{CMAP}(\phi,\psi) + & \qquad \!\!\!\!+ \sum_{special}\! E_s + \sum_{residues} \!\text{CMAP}(\phi,\psi) The terms are computed by bond styles (relationship between 2 atoms), angle styles (between 3 atoms) , dihedral/improper styles (between 4 atoms), pair styles (non-covalently bonded pair interactions) and special bonds. The CMAP term (see :doc:`fix cmap ` command for details) corrects for pairs of dihedral angles ("Correction MAP") to significantly improve the structural and dynamic properties of proteins in crystalline and solution environments :ref:`(Brooks) `. The AMBER force field does not include the CMAP term.