Difference between revisions of "MD options"
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Miguel Caro (talk | contribs) (Created page with "Molecular dynamics simulations are invoked with the <code>turbogap md</code> command. The most important options in the input file that you need to worry about are: #...") |
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## <code>[[gamma_p]]</code>: the inverse compressibility of the system if a thermostat is chosen; | ## <code>[[gamma_p]]</code>: the inverse compressibility of the system if a thermostat is chosen; | ||
## <code>[[barostat_sym]]</code>: selects which degrees of freedom of the simulation box are affected by the barostating; | ## <code>[[barostat_sym]]</code>: selects which degrees of freedom of the simulation box are affected by the barostating; | ||
| − | # <code>[[scale_box]]</code>: determines whether the simulation box is | + | # <code>[[scale_box]]</code>: determines whether the simulation box is scaled during the simulation; |
# <code>[[box_scaling_factor]]</code>: determines by how much the box will be increased during the simulation; | # <code>[[box_scaling_factor]]</code>: determines by how much the box will be increased during the simulation; | ||
# <code>[[write_thermo]]</code>: how often to write out thermodynamic information; | # <code>[[write_thermo]]</code>: how often to write out thermodynamic information; | ||
Revision as of 07:27, 30 July 2021
Molecular dynamics simulations are invoked with the turbogap md command. The most important options in the input file that you need to worry about are:
md_step: the time step for velocity Verlet integration;md_nsteps: the number of time steps to propagate the atomic positions;thermostat: formalism to keep the temperature constant (or not);barostat: formalism to keep the pressure constant (or not);p_beg: the initial barostating pressure if a barostat is chosen;p_end: the final barostating pressure if a barostat is chosen;tau_p: the time constant of the barostat, if chosen;gamma_p: the inverse compressibility of the system if a thermostat is chosen;barostat_sym: selects which degrees of freedom of the simulation box are affected by the barostating;
scale_box: determines whether the simulation box is scaled during the simulation;box_scaling_factor: determines by how much the box will be increased during the simulation;write_thermo: how often to write out thermodynamic information;write_xyz: how often to write out detailed trajectory information;write_lv: determines whether the lattice vectors are written together with the thermodynamic information;neighbors_buffer: defines a buffer region beyond the potential's actual cutoff to enable less frequent neighbor list builds.
