Cyclophilin A (2019) - GROMACS RETIS
====================================

Simulation
----------
task = retis
steps = 10000
interfaces = [0.4, 0.45, 0.5, 0.55, 0.6, 0.65, 0.7, 0.75, 1.0]

System
------
units = gromacs

Engine settings
---------------
class = gromacs
gmx = gmx
mdrun = gmx mdrun
input_path = gromacs_input
timestep = 0.001
subcycles = 20
maxwarn = 5
write_vel = True
write_force = False
gmx_format = g96

TIS settings
------------
freq = 0.5
maxlength = 50000
aimless = True
allowmaxlength = False
zero_momentum = False
rescale_energy = False

RETIS settings
--------------
swapfreq = 0.5
relative_shoots = None
nullmoves = True
swapsimul = True

Initial-path
------------
method = kick
kick-from = previous

Orderparameter
--------------
class = DeadAng1
module = Orderp.py

Output settings
---------------
order-file = 1
pathensemble-file = 1
cross-file = 1
backup = overwrite
restart-file = 1
trajectory-file = -1
energy-file = 1
screen = 1