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Commit 8a4983e4 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
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reformatting and simplification of fix plumed docs

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...@@ -25,33 +25,32 @@ fix pl all plumed all plumed plumedfile plumed.dat outfile p.log ...@@ -25,33 +25,32 @@ fix pl all plumed all plumed plumedfile plumed.dat outfile p.log
[Description:] [Description:]
This fix instructs LAMMPS to call the PLUMED library, which allows one This fix instructs LAMMPS to call the "PLUMED"_plumedhome library, which
to perform various forms of trajectory analysis on the fly and to also allows one to perform various forms of trajectory analysis on the fly
use methods such as umbrella sampling and metadynamics to enhance the and to also use methods such as umbrella sampling and metadynamics to
sampling of phase space. enhance the sampling of phase space.
The documentation included here only describes the fix plumed command. The documentation included here only describes the fix plumed command
This command is LAMMPS specific whereas most of the functionality itself. This command is LAMMPS specific, whereas most of the
implemented in PLUMED will work with a range of MD codes and also when functionality implemented in PLUMED, however, will work with a range of
PLUMED is used as a stand alone code. The full documentation for PLUMED MD codes, and when PLUMED is used as a stand alone code for analysis.
is available at "this website"_http://www.plumed.org/documentation The full "documentation for PLUMED"_plumeddocs is available online and
included in the PLUMED source code. The PLUMED library development is
The PLUMED library is developed at hosted at
"https://github.com/plumed/plumed2"_https://github.com/plumed/plumed2 A "https://github.com/plumed/plumed2"_https://github.com/plumed/plumed2
detailed discussion of the code can be found in "(PLUMED)"_#PLUMED. A detailed discussion of the code can be found in "(PLUMED)"_#PLUMED.
There are some example scripts for using this package with LAMMPS in the There is an example input for using this package with LAMMPS in the
examples/USER/plumed directory. examples/USER/plumed directory.
:line :line
The command to call PLUMED above is reasonably self explanatory. Within The command to make LAMMPS call PLUMED during a run requires two keyword
the input file for lammps the user is required to specify the input file value pairs pointing to the PLUMED input file and an output file for the
for PLUMED and a file on which to output the PLUMED log. The user must PLUMED log. The user must specify these arguments every time PLUMED is
specify both of these arguments every time PLUMED is to be used. to be used. Furthermore, the fix plumed command should appear in the
Furthermore, the fix plumed command should appear in the LAMMPS input LAMMPS input file [after] relevant input paramters (e.g. the timestep)
file after the relevant input paramters (e.g. the timestep) have been have been set.
set.
The {group-ID} entry is ignored. LAMMPS will always pass all the atoms The {group-ID} entry is ignored. LAMMPS will always pass all the atoms
to PLUMED and there can only be one instance of the plumed fix at a to PLUMED and there can only be one instance of the plumed fix at a
...@@ -64,10 +63,10 @@ functionality by only allowing only one plumed fix in the LAMMPS input. ...@@ -64,10 +63,10 @@ functionality by only allowing only one plumed fix in the LAMMPS input.
The {plumedfile} keyword allows the user to specify the name of the The {plumedfile} keyword allows the user to specify the name of the
PLUMED input file. Instructions as to what should be included in a PLUMED input file. Instructions as to what should be included in a
plumed input file can be found in the "documentation for plumed input file can be found in the "documentation for
PLUMED"_http://www.plumed.org/documentation. PLUMED"_plumeddocs
The {outfile} keyword allows the user to specify the name of a file on The {outfile} keyword allows the user to specify the name of a file on
which to output the PLUMED log. This log file normally just parots the which to output the PLUMED log. This log file normally just parrots the
information that is contained in the input file. The names of the files information that is contained in the input file. The names of the files
on which the results from the various analyses that have been performed on which the results from the various analyses that have been performed
using PLUMED will be specified by the user in the PLUMED input file. using PLUMED will be specified by the user in the PLUMED input file.
...@@ -76,12 +75,13 @@ using PLUMED will be specified by the user in the PLUMED input file. ...@@ -76,12 +75,13 @@ using PLUMED will be specified by the user in the PLUMED input file.
When performing a restart of a calculation that involves PLUMED you must When performing a restart of a calculation that involves PLUMED you must
include a RESTART command in the PLUMED input file as detailed in the include a RESTART command in the PLUMED input file as detailed in the
"PLUMED documentation"_http://www.plumed.org/documentation. When the "PLUMED documentation"_plumeddocs. When the restart command is found in
restart command is found in the PLUMED input PLUMED will append to the the PLUMED input PLUMED will append to the files that were generated in
files that were generated in the run that was performed previously. the run that was performed previously. No part of the PLUMED restart
Furthermore, any history dependent bias potentials that were accumulated data is included in the LAMMPS restart files. Furthermore, any history
in previous calculations will be read in when the restart command is dependent bias potentials that were accumulated in previous calculations
included in the PLUMED input. will be read in when the RESTART command is included in the PLUMED
input.
The "fix_modify"_fix_modify.html {energy} option is not supported by The "fix_modify"_fix_modify.html {energy} option is not supported by
this fix. this fix.
...@@ -97,10 +97,7 @@ This fix is part of the USER-PLUMED package. It is only enabled if ...@@ -97,10 +97,7 @@ This fix is part of the USER-PLUMED package. It is only enabled if
LAMMPS was built with that package. See the "Build LAMMPS was built with that package. See the "Build
package"_Build_package.html doc page for more info. package"_Build_package.html doc page for more info.
There can only be one plumed fix active at a time. Since the interface There can only be one plumed fix active at a time.
communicates only the minimum amount of information and since the PLUMED
module itself can handle an arbitrary number of analysis and biasing
methods, this is not a limitation of functionality.
[Related commands:] [Related commands:]
...@@ -115,3 +112,6 @@ The default options are plumedfile = NULL and outfile = NULL ...@@ -115,3 +112,6 @@ The default options are plumedfile = NULL and outfile = NULL
:link(PLUMED) :link(PLUMED)
[(PLUMED)] G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014) [(PLUMED)] G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014)
:link(plumeddocs,http://www.plumed.org/documentation)
:link(plumedhome,http://www.plumed.org/)
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