Project ID: plumID:20.017
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, 244120 (2020)

PLUMED input files

File Compatible with
ala10/ala10.plumed.dat tested on master
…_fisst_fmin-2.0_fmax8.0_eps7.5_10000000.plumed.dat tested on master
…ed-helix/helix_sf_f-4.5_eps7.5_10000000.plumed.dat tested on master
v-shape-potential/v-shape.plumed.dat tested on master

Last tested: 18 Oct 2020, 14:52:23

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 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

Click on the image below and get the code to add the badge to your website!