git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8495 f3b2605a-c512-4ea7-a41b-209d697bcdaa

doc/dihedral_coeff.html

@@ -63,6 +63,15 @@ this rule, in that an additional argument is used in the input script
 to allow specification of the cross-term coefficients.  See its doc
 page for details.
 </P>
+<P>IMPORTANT NOTE: When comparing the formulas and coefficients for
+various LAMMPS dihedral styles with dihedral equations defined by
+other force fields, note that some force field implementations
+divide/multiply the energy prefactor <I>K</I> by the multiple number of
+torsions that contain the J-K bond in an I-J-K-L torsion.  LAMMPS does
+not do this, i.e. the listed dihedral equation applies to each
+individual dihedral.  Thus you need to define <I>K</I> appropriately to
+account for this difference if necessary.
+</P>
 <HR>
 
 <P>Here is an alphabetic list of dihedral styles defined in LAMMPS.  Click on

doc/dihedral_coeff.txt

@@ -60,6 +60,15 @@ this rule, in that an additional argument is used in the input script
 to allow specification of the cross-term coefficients.  See its doc
 page for details.
 
+IMPORTANT NOTE: When comparing the formulas and coefficients for
+various LAMMPS dihedral styles with dihedral equations defined by
+other force fields, note that some force field implementations
+divide/multiply the energy prefactor {K} by the multiple number of
+torsions that contain the J-K bond in an I-J-K-L torsion.  LAMMPS does
+not do this, i.e. the listed dihedral equation applies to each
+individual dihedral.  Thus you need to define {K} appropriately to
+account for this difference if necessary.
+
 :line
 
 Here is an alphabetic list of dihedral styles defined in LAMMPS.  Click on

doc/dihedral_harmonic.html

@@ -37,6 +37,19 @@ or <A HREF = "read_restart.html">read_restart</A> commands:
 <LI>d (+1 or -1)
 <LI>n (integer >= 0) 
 </UL>
+<P>IMPORTANT NOTE: Here are important points to take note of when
+defining LAMMPS dihedral coefficients for the harmonic style, so that
+they are compatible with how harmonic dihedrals are defined by other
+force fields:
+</P>
+<UL><LI>The LAMMPS convention is that the trans position = 180 degrees, while
+in some force fields trans = 0 degrees. 
+
+<LI>Some force fields reverse the sign convention on <I>d</I>. 
+
+<LI>Some force fields let <I>n</I> be positive or negative which corresponds to
+<I>d</I> = 1 or -1 for the harmonic style. 
+</UL>
 <HR>
 
 <P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are functionally

doc/dihedral_harmonic.txt

@@ -33,6 +33,19 @@ K (energy)
 d (+1 or -1)
 n (integer >= 0) :ul
 
+IMPORTANT NOTE: Here are important points to take note of when
+defining LAMMPS dihedral coefficients for the harmonic style, so that
+they are compatible with how harmonic dihedrals are defined by other
+force fields:
+
+The LAMMPS convention is that the trans position = 180 degrees, while
+in some force fields trans = 0 degrees. :ulb,l
+
+Some force fields reverse the sign convention on {d}. :l
+
+Some force fields let {n} be positive or negative which corresponds to
+{d} = 1 or -1 for the harmonic style. :ule,l
+
 :line
 
 Styles with a {cuda}, {gpu}, {omp}, or {opt} suffix are functionally

doc/dihedral_style.html

@@ -66,21 +66,16 @@ below (e.g. charmm, helix) in the sense that the energy formula
 depends on the sign of phi, which may be reflected in the value of the
 coefficients you specify.
 </P>
-<P>Here are other important points to take note of when defining the
-LAMMPS dihedral coefficients in the formulas for some styles, so that
-they are compatible with other force fields:
+<P>IMPORTANT NOTE: When comparing the formulas and coefficients for
+various LAMMPS dihedral styles with dihedral equations defined by
+other force fields, note that some force field implementations
+divide/multiply the energy prefactor <I>K</I> by the multiple number of
+torsions that contain the J-K bond in an I-J-K-L torsion.  LAMMPS does
+not do this, i.e. the listed dihedral equation applies to each
+individual dihedral.  Thus you need to define <I>K</I> appropriately via
+the <A HREF = "dihedral_coeff.html">dihedral_coeff</A> command to account for this
+difference if necessary.
 </P>
-<UL><LI>The LAMMPS convention is that the trans position = 180 degrees, while
-in some force fields trans = 0 degrees. 
-
-<LI>Some force fields divide/multiply the prefactor <I>K</I> by the number of
-multiple torsions that contain the j-k bond in an i-j-k-l torsion. 
-
-<LI>Some force fields reverse the sign convention on <I>d</I>. 
-
-<LI>Some force fields let <I>n</I> be positive or negative which corresponds to
-<I>d</I> = 1 or -1 for the harmonic style. 
-</UL>
 <HR>
 
 <P>Here is an alphabetic list of dihedral styles defined in LAMMPS.  Click on

doc/dihedral_style.txt

@@ -64,20 +64,15 @@ below (e.g. charmm, helix) in the sense that the energy formula
 depends on the sign of phi, which may be reflected in the value of the
 coefficients you specify.
 
-Here are other important points to take note of when defining the
-LAMMPS dihedral coefficients in the formulas for some styles, so that
-they are compatible with other force fields:
-
-The LAMMPS convention is that the trans position = 180 degrees, while
-in some force fields trans = 0 degrees. :ulb,l
-
-Some force fields divide/multiply the prefactor {K} by the number of
-multiple torsions that contain the j-k bond in an i-j-k-l torsion. :l
-
-Some force fields reverse the sign convention on {d}. :l
-
-Some force fields let {n} be positive or negative which corresponds to
-{d} = 1 or -1 for the harmonic style. :ule,l
+IMPORTANT NOTE: When comparing the formulas and coefficients for
+various LAMMPS dihedral styles with dihedral equations defined by
+other force fields, note that some force field implementations
+divide/multiply the energy prefactor {K} by the multiple number of
+torsions that contain the J-K bond in an I-J-K-L torsion.  LAMMPS does
+not do this, i.e. the listed dihedral equation applies to each
+individual dihedral.  Thus you need to define {K} appropriately via
+the "dihedral_coeff"_dihedral_coeff.html command to account for this
+difference if necessary.
 
 :line