Water trimer (2020) - 1D double-well model of proton transfer
=============================================================

Simulation
----------
task = retis
steps = 200000
interfaces = [-1.5,-1.2,-1.0,-0.9,-0.8,-0.7,-0.6,-0.55,-0.50,-0.45,-0.40,-0.35,-0.30,-0.25,-0.10,1.5]

System
------
temperature = 1.0
dimensions = 1
units = lj

Box
---
periodic = [False]

Particles
---------
mass = {'Ar': 1.0, 'Kr': 2.098, 'big': 10.0}
name = ['Ar', 'Kr', 'big']
position = {'input_file': 'initial.xyz'}
velocity = {'set_temperature': 1.0, 'seed': 0, 'generate': 'maxwell', 'momentum': False}
type = [0, 1, 1]

Forcefield
----------
description = Generic force field

Potential
---------
class = DoubleWell
a = 1.0
b = 2.0
c = 0.0

Engine
------
gamma = 0.3
timestep = 0.002
high_friction = False
seed = 0
class = Langevin
subcycles = 3

Orderparameter
--------------
name = theta
dim = x
periodic = False
index = 0
class = Position

Retis
-----
swapfreq = 0.5
relative_shoots = None
nullmoves = True
swapsimul = True

Tis
---
aimless = True
zero_momentum = False
allowmaxlength = False
maxlength = 50000
seed = 0
rescale_energy = False
sigma_v = -1.0
freq = 0.5

Initial-Path
------------
method = kick
kick-from = previous

Output
------
pathensemble-file = 1
cross-file = 10
order-file = 1
trajectory-file = 0
backup = overwrite
energy-file = 10