File: plumed_quick_ref.out

package info (click to toggle)
espresso 5.1%2Bdfsg-3
  • links: PTS, VCS
  • area: main
  • in suites: jessie, jessie-kfreebsd
  • size: 146,004 kB
  • ctags: 17,245
  • sloc: f90: 253,041; sh: 51,271; ansic: 27,494; tcl: 15,570; xml: 14,508; makefile: 2,958; perl: 2,035; fortran: 1,924; python: 337; cpp: 200; awk: 57
file content (14 lines) | stat: -rw-r--r-- 1,052 bytes parent folder | download | duplicates (2) 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
 
\BOOKMARK [1][-]{section.1}{Introduction}{}% 1
\BOOKMARK [2][-]{subsection.1.1}{Overview}{section.1}% 2
\BOOKMARK [2][-]{subsection.1.2}{Collective variables}{section.1}% 3
\BOOKMARK [1][-]{section.2}{Step-by-step metadynamics calculations}{}% 4
\BOOKMARK [2][-]{subsection.2.1}{Compile Quantum ESPRESSO with PLUMED plugin}{section.2}% 5
\BOOKMARK [2][-]{subsection.2.2}{Running metadynamics in Quantum ESPRESSO}{section.2}% 6
\BOOKMARK [2][-]{subsection.2.3}{Units in the input and output files}{section.2}% 7
\BOOKMARK [2][-]{subsection.2.4}{Postprocessing}{section.2}% 8
\BOOKMARK [1][-]{section.3}{First worked example: SN2 reaction}{}% 9
\BOOKMARK [2][-]{subsection.3.1}{SN2 reaction in vacuum}{section.3}% 10
\BOOKMARK [2][-]{subsection.3.2}{Choice of CVs and simulation details}{section.3}% 11
\BOOKMARK [2][-]{subsection.3.3}{Metadynamics with Born-Oppenheimer molecular dynamics}{section.3}% 12
\BOOKMARK [3][-]{subsubsection.3.3.1}{Free energy reconstruction}{subsection.3.3}% 13
\BOOKMARK [1][-]{section.4}{Second worked example: H-H}{}% 14