Close structure algorithm

Description: 
Path-based CVs such as path CV or property map require multiple (R)MSD calculations to be done in every step. This may slow down the simulation. To avoid this we developed fast alternative to (R)MSD called close structure. This is Trp-cage folding simulation in Isomap CV done with close structure algorithm.
Software: 
GROMACS 4.5.7 with a modified version Plumed 2.1.0
CVs: 
Isomap 1 and Isomap 2
Number of CVs: 
2
Image: 
energy units: 
kJ/mol
Reference journal: 
J. Chem. Phys.
Reference volume, issue and pages: 
146, 115101
Reference year: 
2017
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HILLS file: 
Plumed dat file: