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Corrected some errors in the mathematical expressions 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9252 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps 2013-01-09 02:40:20 +00:00
parent 9d9587cb96
commit 1d9c027463
2 changed files with 14 additions and 10 deletions
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12
doc/pair_gromacs.html
View File

@ -54,16 +54,18 @@ the coarse-grained models of <A HREF = "#Marrink">(Marrink)</A>.
</P>
<CENTER><IMG SRC = "Eqs/pair_gromacs.jpg">
</CENTER>
<P>R1 is the inner cutoff; Rc is the outer cutoff. The coefficients A, B,
<P>r1 is the inner cutoff; rc is the outer cutoff. The coefficients A, B,
and C are computed by LAMMPS to perform the shifting and smoothing.
The function
S(r) is actually applied once to each term of the LJ formula and once
to the Coulombic formula, so there are 2 or 3 sets of A,B,C coefficients
depending on which pair_style is used. The boundary conditions
applied to the smoothing function are as follows: S(r1) = S'(r1) = 0,
S(rc) = -F(rc), S'(rc) = -F'(rc), where F(r) is the corresponding term
in the LJ or Coulombic potential energy function and a
single quote represents a derivative with respect to r.
applied to the smoothing function are as follows: S'(r1) = S''(r1) = 0,
S(rc) = -E(rc), S'(rc) = -E'(rc), and S''(rc) = -E''(rc),
where E(r) is the corresponding term
in the LJ or Coulombic potential energy function.
Single and double primes denote first and second
derivatives with respect to r, respectively.
</P>
<P>The inner and outer cutoff for the LJ and Coulombic terms can be the
same or different depending on whether 2 or 4 arguments are used in

12
doc/pair_gromacs.txt
View File

@ -45,16 +45,18 @@ the coarse-grained models of "(Marrink)"_#Marrink.
:c,image(Eqs/pair_gromacs.jpg)
R1 is the inner cutoff; Rc is the outer cutoff. The coefficients A, B,
r1 is the inner cutoff; rc is the outer cutoff. The coefficients A, B,
and C are computed by LAMMPS to perform the shifting and smoothing.
The function
S(r) is actually applied once to each term of the LJ formula and once
to the Coulombic formula, so there are 2 or 3 sets of A,B,C coefficients
depending on which pair_style is used. The boundary conditions
applied to the smoothing function are as follows: S(r1) = S'(r1) = 0,
S(rc) = -F(rc), S'(rc) = -F'(rc), where F(r) is the corresponding term
in the LJ or Coulombic potential energy function and a
single quote represents a derivative with respect to r.
applied to the smoothing function are as follows: S'(r1) = S''(r1) = 0,
S(rc) = -E(rc), S'(rc) = -E'(rc), and S''(rc) = -E''(rc),
where E(r) is the corresponding term
in the LJ or Coulombic potential energy function.
Single and double primes denote first and second
derivatives with respect to r, respectively.
The inner and outer cutoff for the LJ and Coulombic terms can be the
same or different depending on whether 2 or 4 arguments are used in