Skip to content

Commit

Permalink
add stuff
Browse files Browse the repository at this point in the history
  • Loading branch information
Massimiliano Bonomi committed Dec 7, 2023
1 parent 300e1d9 commit dda4fe1
Showing 1 changed file with 6 additions and 3 deletions.
9 changes: 6 additions & 3 deletions user-doc/tutorials/a-advanced-methods.txt
Original file line number Diff line number Diff line change
Expand Up @@ -18,6 +18,11 @@ Once this tutorial is completed users will be able to:
- Estimate the error in the reconstructed free energies using block analysis.
- Assess the convergence of metadynamics simulations.

\section advanced-methods-installation Software installation

For this exercise we will need PLUMED 2.9.0 and a special version of GROMACS 2020.7 patched with PLUMED.
The two software can be installed using the instructions reported <a href="https://github.com/plumed/cecam2023/blob/main/software.md">here</a>.

\section advanced-methods-resources Resources

The \tarball{advanced-methods} for this tutorial contains the following files:
Expand All @@ -34,8 +39,6 @@ tar xvzf advanced-methods.tar.gz
Once unpacked, all the files can be found in the `advanced-methods` directory. To keep things clean,
it is recommended to run each exercise in a separate sub-directory that you can create inside `advanced-methods`.

\note This tutorial has been tested with PLUMED version 2.8.2 and GROMACS version 2019.6.

\section advanced-methods-intro Introduction

PLUMED can be used to compute collective variables (CVs) on a pre-calculated
Expand Down Expand Up @@ -178,7 +181,7 @@ This default choice should be reasonable for most applications.
Once your `plumed.dat` file is complete, you can run a 10-ns long metadynamics simulations with the following command:

\verbatim
> gmx mdrun -s topol.tpr -nsteps 5000000 -plumed plumed.dat
> gmx_mpi mdrun -s topol.tpr -nsteps 5000000 -plumed plumed.dat
\endverbatim

During the metadynamics simulation, PLUMED will create two files, named `COLVAR` and `HILLS`.
Expand Down

1 comment on commit dda4fe1

@PlumedBot
Copy link
Contributor

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Found broken examples in automatic/a-masterclass-22-09.txt
Found broken examples in automatic/a-masterclass-22-11.txt
Found broken examples in automatic/a-masterclass-22-12.txt
Found broken examples in automatic/performance-optimization.txt
Found broken examples in automatic/a-trieste-6.txt
Found broken examples in automatic/munster.txt
Found broken examples in automatic/ANN.tmp
Found broken examples in automatic/EDS.tmp
Found broken examples in automatic/EMMI.tmp
Found broken examples in automatic/ENVIRONMENTSIMILARITY.tmp
Found broken examples in automatic/FOURIER_TRANSFORM.tmp
Found broken examples in automatic/FUNCPATHGENERAL.tmp
Found broken examples in automatic/FUNCPATHMSD.tmp
Found broken examples in automatic/FUNNEL.tmp
Found broken examples in automatic/FUNNEL_PS.tmp
Found broken examples in automatic/GHBFIX.tmp
Found broken examples in automatic/INCLUDE.tmp
Found broken examples in automatic/MAZE_MEMETIC_SAMPLING.tmp
Found broken examples in automatic/MAZE_OPTIMIZER_BIAS.tmp
Found broken examples in automatic/MAZE_RANDOM_ACCELERATION_MD.tmp
Found broken examples in automatic/MAZE_RANDOM_WALK.tmp
Found broken examples in automatic/MAZE_SIMULATED_ANNEALING.tmp
Found broken examples in automatic/MAZE_STEERED_MD.tmp
Found broken examples in automatic/PIV.tmp
Found broken examples in automatic/PLUMED.tmp
Found broken examples in MiscelaneousPP.md

Please sign in to comment.