The string is discretized into a number of
points,
each being a configuration in space. Equation (4) is solved by a
time-splitting scheme:
- Evolve the string by solving \[\partial_{t}\phi = -\left(\nabla V\right)^{\perp}\phi\]
- Reparameterize the string by interpolation to enforce, e.g. equal-arclength.
Reparameterization can be carried out once for
every few steps.
-
Fortran 77 codes of the string method for Mueller potential:
string.tar
Brife description of the codes:
init.f : Prepare the initial path
main.f : Main routine for the string method
mvper.f : Evolve the string by steepest descent
mvtan.f, intpol.f : Reparameterization of the string
force.f : Calculation of potential force
energy.f : Calculation of potential energy
-
Matlab code of the string method: StringMethod.m
The 2D potential described under section 'D. Illustrative Examples' in
Simplified and improved string method for computing the minimum energy paths in barrier-crossing events, J. Chem. Phys.,126(16),164103, (2007) -
c code: SimplifiedString.c
The 2D potential described under section 'D. Illustrative Examples' in
Simplified and improved string method for computing the minimum energy paths in barrier-crossing events, J. Chem. Phys.,126 (16), 164103, (2007).This code requires GNU Science Library - GSL for cubic spline interpolation for reparameterization.
