Input options of the previous version
The options listed here define the generic behavior of the entire program.
- [interaction_type = DNA]
- (selects the model for the simulation. DNA (oxDNA model) is the default option. RNA (oxRNA model), LJ (Lennard-Jones) and patchy particles are also implemented
- MD = Molecular Dynamics, MC = Monte Carlo
- CPU | CUDA
- (only sim_type=MD is supported if you choose CUDA backend)
- (mixed option is available only for CUDA backend. It is recommended choice for optimal performance on CUDA machines, double is recommended for CPU simulations)
- 1 if you want verbose logs, 0 otherwise.
The options listed here specify the behaviour of the simulation.
- number of steps to be performed.
- 0 means that the step counter will start from the value read in the configuration file; if 1, the step counter will be reset to 0. The total duration of the simulation is unchanged.
- seed for the random number generator. On Unix systems, it will use by default a number from /dev/urandom + time(NULL)
- temperature of the simulation. It can be expressed in simulation units or kelvin (append a k or K after the value) or celsius (append a c or C after the value).
- if a particle moves more than verlet_skin then the lists will be updated. Its name is somewhat misleading: the actual verlet skin is 2*verlet_skin.
- specifies whether to use the default hard-coded average parameters for base-pairing and stacking interaction strengths or not. If sequence dependence is to be used, set this to 0 and specify seq_dep_file.
- specifies the file from which the sequence dependent parameters should be read. Mandatory if use_average_seq=no, ignored otherwise. A sample file is provided (sequence_dependent_parameters.txt).
- specifies whether there are external forces acting on the nucleotides or not. If it is set to 1, then a file which specifies the external forces' configuration has to be provided (see external_forces_file).
- specifies the file containing all the external forces' configurations. Currently there are six supported force types (see EXAMPLES/TRAPS for some examples):
Molecular dynamics simulations options
- time step of the integration.
- no means no thermostat will be used. refresh will refresh all the particle's velocities from a maxwellian every newtonian_steps steps. john is an Anderson-like thermostat (see pt). Make sure you read thermostat.
- required if thermostat != no
- number of steps after which a procedure of thermalization will be performed.
- used if thermostat == john. It's the probability that a particle's velocity will be refreshed during a thermalization procedure.
- required if pt is not specified
- used internally to automatically compute the pt that would be needed if we wanted such a self diffusion coefficient. Not used if pt is set.
Monte Carlo simulations options
- this number times print_energy_every gives the number of steps after which the energy will be computed from scratch and checked against the actual value computed adding energy differences.
- if abs((old_energy - new_energy)/old_energy) > check_energy_threshold then the program will die and warn the user.
- ensemble of the simulation. More ensembles could be added in future versions.
- maximum displacement (per dimension) for translational moves in simulation units.
- maximum displacement for rotational moves in simulation units.
The options listed here are used to manage the I/O (read and write configurations, energies and so on)
- initial configuration file.
- file containing the system's topology.
- the main output of the program. All the configurations will be appended to this file as they are printed.
- valid only if conf_file is a trajectory. Skip the first confs_to_skip configurations and then load in memory the (confs_to_skip+1)th.
- this is the file where the last configuration is saved (when the program finishes or is killed). Set to last_conf.dat by default
- if 1 the initial velocities will be refreshed from a maxwellian.
- energy output file.
- this will make the program print the energies every print_energy_every steps.
- if 1 the energy will be printed just to the energy_file.
- using linear configurations will be saved every print_conf_interval.
- using log_lin configurations will be saved logarithmically for print_conf_ppc times. After that the logarithmic sequence will restart.
- linear interval if time_scale == linear. First step of the logarithmic scale if time_scale == log_lin.
- used if time_scale == log_lin
- points per logarithmic cycle.
- every print_reduced_conf_every steps the program will print out the reduced configurations (i.e. confs containing only the centers of mass of strands).
- used if print_reduced_conf_every > 0
- output directory for reduced_conf files.
- file where generic and debug informations will be logged. If not specified then stderr will be used.
- if 1 the MD step timing have be printed to a file.
- used if print_timings == 1
- output file where the MD step timing will be appended to.