Project ID: plumID:20.017
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
Last tested: 14 Jul 2020, 09:13:39
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.
[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!