# Length of simulation and platform
nmoves = 5000
ncycles = 10                                    # 5000 moves x 10 cycles x 1fs = 50 ps
platform = CUDA 

# Input files
topfile = ../1AKI.parm7
crdfile = nvt.rst7

# Potential energy function parameters
cutoff type = cutoffperiodic
cutoff distance = 10 * angstrom
reaction field dielectric = 78.3                # Beyond cutoff is uniform with this dielectric constant
shift delta = 2.0                               # Only for free energy calcs- some use dummy atoms- LJ and Coloumb 
coulomb power = 0                               # Only for free energy calcs. 

# MD integration parameters
timestep = 1 * femtosecond
constraint = hbonds
integrator type = leapfrogverlet 
center of mass frequency = 10                   

# Temperature/Pressure control
temperature = 298.15 * kelvin
pressure = 1 * atm
andersen = True
andersen frequency = 10
barostat = True
barostat frequency = 25

# Equilibration protocol        
minimise = False                                # False if already minimised. 
#restraints on the soulte, i.e. protein
use_restraints = True

# Output control 
save coordinates = True
buffered coordinates frequency = 500            # 5000 moves x 10 cycles = 50000. 
                                                #Snapshots = 50000/500 = 100 snapshots.