Miguel Caro: Created page with "`p_beg` sets the target pressure, in bar, for the barostat at the beginning of a molecular dynamics simulation. The target pressure evolves with time like t..."

2021-07-30T07:37:51Z

Created page with "<code>p_beg</code> sets the target pressure, in bar, for the barostat at the beginning of a molecular dynamics simulation. The target pressure evolves with time like t..."

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<code>p_beg</code> sets the target pressure, in bar, for the [[barostat]] at the beginning of a [[molecular dynamics]] simulation. The target pressure evolves with time like this:

<math>P = P_\text{beg} + \frac{i_\text{step}}{N_\text{steps}} (P_\text{end} - P_\text{beg}),</math>

where <math>i_\text{step}</math> is the current time step and <math>N_\text{steps}</math> is the total [[md_nsteps|number of time steps]] in the simulation.

=== Summary ===

{| class="wikitable"
|+ Summary for <code>p_beg</code> keyword
! style="text-align:left;"| Required/optional
! style="text-align:left;"| Type
! style="text-align:left;"| Accepted values
! style="text-align:left;"| Default
! style="text-align:left;"| See also
|-
| Optional
| Real
| Any positive real
| 1.
| <code>[[barostat]]</code>, <code>[[p_end]]</code>, <code>[[tau_p]]</code>, <code>[[gamma_p]]</code>
|}

=== Example ===

[[barostat]] = "berendsen"
[[barostat_sym]] = "iso"
[[p_beg]] = 10. # in bar
[[p_end]] = 10. # in bar
[[tau_p]] = 100. # in fs
[[gamma_p]] = 10. # in units of the inverse compressibility of water

P beg - Revision history

Miguel Caro: Created page with "p_beg sets the target pressure, in bar, for the barostat at the beginning of a molecular dynamics simulation. The target pressure evolves with time like t..."

Miguel Caro: Created page with "`p_beg` sets the target pressure, in bar, for the barostat at the beginning of a molecular dynamics simulation. The target pressure evolves with time like t..."