Project ID: plumID:20.017
Name: FISST
Archive: https://github.com/hocky-research-group/plumed-nest-eggs/raw/master/fisst-plumed-nest.zip
Category: methods
Keywords: FISST, force, peptide, sampling, tempering
PLUMED version: 2.7
Contributor: Glen Hocky
Submitted on: 04 Jun 2020
Last revised: 30 Jun 2020
Publication: M. J. Hartmann, Y. Singh, E. Vanden-Eijnden, G. M. Hocky, Infinite switch simulated tempering in force (FISST). The Journal of Chemical Physics. 152 (2020)
PLUMED input files
| File | Compatible with |
|---|---|
| ala10/ala10.plumed.dat |   |
| …_fisst_fmin-2.0_fmax8.0_eps7.5_10000000.plumed.dat | |
| …ed-helix/helix_sf_f-4.5_eps7.5_10000000.plumed.dat | |
| v-shape-potential/v-shape.plumed.dat | |
Last tested: 22 Apr 2024, 21:06:29
Project description and instructions
This file contains three examples. 1) An analytical ‘v-shaped’ potential, which is run with FISST using the PLUMED driver. It also contains a python script to analyze the results. 2) A toy helix model to run in LAMMPS (any version with PLUMED). This has an example of FISST and pulling with a single applied force on the ends. 3) FISST applied to ends of Alanine-10, to run in GROMACS (tested in 2018.6) Each has a run_example.sh script that shows how to perform one representative simulation from the paper. More info here.
Submission history
[v1] 04 Jun 2020: original submission
[v2] 30 Jun 2020: updated doi
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