Project ID: plumID:22.002
Name: GAMBES_SAMPL5_RATES
Archive: https://github.com/Jayashrita/GAMBES_SAMPL5_RATES/archive/master.zip (browse)
Category: other
Keywords: GAMBES, SAMPL5, Rates, Dynamics, Mechanism, Unbinding
PLUMED version: 2.6
Contributor: Jayashrita Debnath
Submitted on: 24 Jan 2022
Publication: J. Debnath, M. Parrinello, Computing Rates and Understanding Unbinding Mechanisms in Host–Guest Systems. Journal of Chemical Theory and Computation. 18, 1314–1319 (2022)

PLUMED input files

File Compatible with
OAH-G1/plumed.dat tested on v2.10 tested on master with LOAD
OAH-G2/plumed.dat tested on v2.10 tested on master with LOAD
OAH-G3/plumed.dat tested on v2.10 tested on master with LOAD
OAH-G4/plumed.dat tested on v2.10 tested on master with LOAD
OAH-G5/plumed.dat tested on v2.10 tested on master with LOAD
OAH-G6/plumed.dat tested on v2.10 tested on master with LOAD
OAMe-G1/plumed.dat tested on v2.10 tested on master with LOAD
OAMe-G2/plumed.dat tested on v2.10 tested on master with LOAD
OAMe-G3/plumed.dat tested on v2.10 tested on master with LOAD
OAMe-G4/plumed.dat tested on v2.10 tested on master with LOAD
OAMe-G5/plumed.dat tested on v2.10 tested on master with LOAD
OAMe-G6/plumed.dat tested on v2.10 tested on master with LOAD

Last tested: 18 Mar 2025, 09:52:34

Project description and instructions
The state files contain the GMM fit of the probability densities of the different states are added in the directory of the different systems. All simulations were carried out using GROMACS 2019.4.

Submission history
[v1] 24 Jan 2022: original submission

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plumeDnest:22.002