Project ID: plumID:20.013
Name: Improving accuracy of biased Alchemistic simulations
Category: methods
Keywords: flying Gaussian method, Alchemistic simulations, thermodynamic integration, reweighting
PLUMED version: 2.5
Contributor: Vojtech Spiwok
Submitted on: 05 May 2020
Last revised: 23 Sep 2020
Publication: D. Trapl, C. C. del Río, P. Kříž, V. Spiwok, Prediction of pKa in a system with high orthogonal barriers: Alchemical flying Gaussian method, Chemical Physics Letters 760, 138012 (2020)

PLUMED input files

File Compatible with
fg/AceProO/plumed.dat tested on v2.6 tested on master
fg/AceProOH/plumed.dat tested on v2.6 tested on master
tifg/run1/plumed.dat tested on v2.6 tested on master
tifg/run2/plumed.dat tested on v2.6 tested on master

Last tested: 18 Oct 2020, 14:52:38

Project description and instructions
Input files (input structures, topology, Gromacs and Plumed input files, analysis scripts) for simulations used to demonstrate functionality of combined thermodynamic integration and flying Gaussian method. The method is demonstrated on N-acetylproline. Tested on OpenMPI 4.0.0, Gromacs 2018.5 and Plumed 2.5.0. Submission scripts are provided.

Submission history
[v1] 05 May 2020: original submission
[v2] 23 Sep 2020: updated doi

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