PLUMED contains a number of simple command line tools. To use one of these tools you issue a command something like:
plumed <toolname> <list of input flags for that tool>
The following is a list of the various standalone tools that PLUMED contains.
benchmark | benchmark is a lightweight reimplementation of driver focused on running benchmarks |
completion | Dumps the body of a bash function to be used for auto completion. |
config | inquire plumed about how it was configure |
driver | driver is a tool that allows one to to use plumed to post-process an existing trajectory. |
driver-float | Equivalent to driver, but using single precision reals. |
gen_example | gen_example is a tool that you can use to construct an example for the manual that users can interact with to understand |
gen_json | gen_json constructs a json file that includes a dictionary of actions, the keywords for those actions and the components and outputs this to standard output |
gentemplate | gentemplate is a tool that you can use to construct template inputs for the various actions |
info | This tool allows you to obtain information about your plumed version |
kt | Print out the value of k_B T at a particular temperature |
manual | manual is a tool that you can use to construct the manual page fora particular action |
mklib | compile one or more *.cpp files into a shared libraryERROR: Unknown option –description. Use –help for help. |
newcv | create a new collective variable from a template |
partial_tempering | scale parameters in a gromacs topology to implement solute or partial tempering |
patch | patch an MD engine |
pathtools | pathtools can be used to construct paths from pdb data |
pdbrenumber | Modify atom numbers in a PDB, possibly using hybrid-36 coding. |
pesmd | Pesmd allows one to do (biased) Langevin dynamics on a two-dimensional potential energy surface. |
plotswitch | plotswitch is a tool that takes a the input of a switching function and tabulates the output on the terminal |
selector | create lists of serial atom numbers |
show_graph | show_graph is a tool that takes a plumed input and generates a graph showing howdata flows through the action set involved. |
simplemd | simplemd allows one to do molecular dynamics on systems of Lennard-Jones atoms. |
sum_hills | sum_hills is a tool that allows one to to use plumed to post-process an existing hills/colvar file |
vim2html | convert plumed input file to colored html using vim syntax |
In addition to the keywords above, by enabling optional modules you can access to the following keywords:
drr_tool | (from Extended-System Adaptive Biasing Force module) - Extract .grad and .count files from the binary output .drrstate - Merge windows |
ves_md_linearexpansion | (from Variationally Enhanced Sampling (VES code) module) Simple MD code for dynamics on a potential energy surface given by a linear basis set expansion. |
For all these tools and to use PLUMED as a plugin in an MD calculation you will need an input file.