ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9552 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2013-02-22 15:37:20 +00:00
parent 73b4730157
commit 54252ba659
2 changed files with 40 additions and 10 deletions
Download Patch File Download Diff File Expand all files Collapse all files

25
doc/compute_ti.html
View File

@ -23,13 +23,16 @@
<LI>keyword = pair style (lj/cut, gauss, born, etc) or <I>tail</I> or <I>kspace</I>
<PRE> pair style args = v_name1 v_name2
<PRE> pair style args = atype v_name1 v_name2
atype = atom type (see asterisk form below)
v_name1 = variable with name1 that is energy scale factor and function of lambda
v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda
<I>tail</I> args = v_name1 v_name2
<I>tail</I> args = atype v_name1 v_name2
atype = atom type (see asterisk form below)
v_name1 = variable with name1 that is energy tail correction scale factor and function of lambda
v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda
<I>kspace</I> args = v_name1 v_name2
<I>kspace</I> args = atype v_name1 v_name2
atype = atom type (see asterisk form below)
v_name1 = variable with name1 that is K-Space scale factor and function of lambda
v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda
</PRE>
@ -37,7 +40,8 @@
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute 1 all ti lj/cut v_lj v_dlj coul/long v_c v_dc kspace v_ks v_dks
<PRE>compute 1 all ti lj/cut 1 v_lj v_dlj coul/long 2 v_c v_dc kspace 1 v_ks v_dks
compute 1 all ti lj/cut 1*3 v_lj v_dlj coul/long * v_c v_dc kspace * v_ks v_dks
</PRE>
<P><B>Description:</B>
</P>
@ -71,7 +75,18 @@ given by U. Then the scaled energy is
<P>which is the derivative of the system's scaled potential energy Us
with respect to <I>lambda</I>.
</P>
<P>To do this calculation, you provide two functions, as <A HREF = "variable.html">equal-style
<P>To perform this calculation, you provide one or more atom types as
<I>atype</I>. <I>Atype</I> can be specified in one of two ways. An explicit
numeric values can be used, as in the 1st example above. Or a
wildcard asterisk can be used in place of or in conjunction with the
<I>atype</I> argument to select multiple atom types. This takes the form
"*" or "*n" or "n*" or "m*n". If N = the number of atom types, then
an asterisk with no numeric values means all types from 1 to N. A
leading asterisk means all types from 1 to n (inclusive). A trailing
asterisk means all types from n to N (inclusive). A middle asterisk
means all types from m to n (inclusive).
</P>
<P>You also specify two functions, as <A HREF = "variable.html">equal-style
variables</A>. The first is specified as <I>v_name1</I>, where
<I>name1</I> is the name of the variable, and is f(lambda) in the notation
above. The second is specified as <I>v_name2</I>, where <I>name2</I> is the

25
doc/compute_ti.txt
View File

@ -16,20 +16,24 @@ ID, group-ID are documented in "compute"_compute.html command :ulb,l
ti = style name of this compute command :l
one or more attribute/arg pairs may be appended :l
keyword = pair style (lj/cut, gauss, born, etc) or {tail} or {kspace} :l
pair style args = v_name1 v_name2
pair style args = atype v_name1 v_name2
atype = atom type (see asterisk form below)
v_name1 = variable with name1 that is energy scale factor and function of lambda
v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda
{tail} args = v_name1 v_name2
{tail} args = atype v_name1 v_name2
atype = atom type (see asterisk form below)
v_name1 = variable with name1 that is energy tail correction scale factor and function of lambda
v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda
{kspace} args = v_name1 v_name2
{kspace} args = atype v_name1 v_name2
atype = atom type (see asterisk form below)
v_name1 = variable with name1 that is K-Space scale factor and function of lambda
v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda :pre
:ule
[Examples:]
compute 1 all ti lj/cut v_lj v_dlj coul/long v_c v_dc kspace v_ks v_dks :pre
compute 1 all ti lj/cut 1 v_lj v_dlj coul/long 2 v_c v_dc kspace 1 v_ks v_dks
compute 1 all ti lj/cut 1*3 v_lj v_dlj coul/long * v_c v_dc kspace * v_ks v_dks :pre
[Description:]
@ -63,7 +67,18 @@ dUs / d(lambda) = U df(lambda)/dlambda = Us / f(lambda) df(lambda)/dlambda :pre
which is the derivative of the system's scaled potential energy Us
with respect to {lambda}.
To do this calculation, you provide two functions, as "equal-style
To perform this calculation, you provide one or more atom types as
{atype}. {Atype} can be specified in one of two ways. An explicit
numeric values can be used, as in the 1st example above. Or a
wildcard asterisk can be used in place of or in conjunction with the
{atype} argument to select multiple atom types. This takes the form
"*" or "*n" or "n*" or "m*n". If N = the number of atom types, then
an asterisk with no numeric values means all types from 1 to N. A
leading asterisk means all types from 1 to n (inclusive). A trailing
asterisk means all types from n to N (inclusive). A middle asterisk
means all types from m to n (inclusive).
You also specify two functions, as "equal-style
variables"_variable.html. The first is specified as {v_name1}, where
{name1} is the name of the variable, and is f(lambda) in the notation
above. The second is specified as {v_name2}, where {name2} is the