anncolvar

Submitted by spiwokv on Tue, 04/23/2019 - 09:35
Description: 
Free energy surface of Trp-cage folding by parallel tempering metadynamics (303 K) with solvent-accessible surface area (approximated by neural network) and alpha-RMSD CVs.
Software: 
Gromacs 5.1.1 and PLUMED 2.4
CVs: 
solvent-accessible surface area (by ANN) and alpha-RMSD
Number of CVs: 
2
Image: 
energy units: 
kJ/mol
Reference journal: 
Front. Mol. Biosci.
Reference volume, issue and pages: 
6, 25
Reference year: 
2019
Reference doi: 
Anncolvar: Approximation of Complex Collective Variables by Artificial Neural Networks for Analysis and Biasing of Molecular Sim
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HILLS file: 
Plain text icon HILLS.3.txt
Plumed dat file: 
File plumed.dat