Gamma p - Revision history

Miguel Caro at 07:53, 30 July 2021

2021-07-30T07:53:40Z

Miguel Caro at 07:52, 30 July 2021

2021-07-30T07:52:28Z

Miguel Caro at 07:52, 30 July 2021

2021-07-30T07:52:14Z

Miguel Caro: Created page with "`gamma_p` sets a "bulk modulus"-like quantity that determines, together with `tau_p`, the strength of the coupling to the barostat. In '''TurboGA..."

2021-07-30T07:51:55Z

Created page with "<code>gamma_p</code> sets a "bulk modulus"-like quantity that determines, together with <code>tau_p</code>, the strength of the coupling to the barostat. In '''TurboGA..."

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<code>gamma_p</code> sets a "bulk modulus"-like quantity that determines, together with <code>[[tau_p]]</code>, the strength of the coupling to the [[barostat]]. In '''TurboGAP''', <code>gamma_p</code> is given in units of the inverse compressibility of water, <math>1 / (4.5 \times 10^5 \text{bar}^{-1})</math>. While this may seem complicated, it provides a convenient and intuitive way to select <code>gamma_p</code> in terms of how incompressible (or "rigid") one expects the system under study to be, compared to water. For instance, for typical solids <math>\gamma_P >> 1</math> whereas for gasses <math>\gamma_P << 1</math>. For most organic and molecular liquids <math>\gamma_P \approx 1</math> should be a suitable choice. A simple way to select the optimal <code>[[gamma_p]]</code> is to divide the bulk modulus of the system under study by the bulk modulus of water.

=== Summary ===

{| class="wikitable"
|+ Summary for <code>gamma_p</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

← Older revision		Revision as of 07:53, 30 July 2021
Line 1:		Line 1:
−	<code>gamma_p</code> sets a "bulk modulus"-like quantity that determines, together with <code>[[tau_p]]</code>, the strength of the coupling to the [[barostat]]. In '''TurboGAP''', <code>gamma_p</code> is given in units of the inverse compressibility of water, <math>1 / (4.5 \times 10^5 \text{ bar}^{-1})</math>. While this may seem complicated, it provides a convenient and intuitive way to select <code>gamma_p</code> in terms of how incompressible (or "rigid") one expects the system under study to be, compared to water. For instance, for typical solids <math>\gamma_P >> 1</math> whereas for gasses <math>\gamma_P << 1</math>. For most organic and molecular liquids <math>\gamma_P \approx 1</math> should be a suitable choice. A simple way to select the optimal <code>[[gamma_p]]</code> is to divide the bulk modulus of the system under study by the bulk modulus of water.	+	<code>gamma_p</code> sets a "bulk modulus"-like quantity that determines, together with <code>[[tau_p]]</code>, the strength of the coupling to the [[barostat]]. In '''TurboGAP''', <code>gamma_p</code> is given in units of the inverse compressibility of water, <math>1 / (4.5 \times 10^5 \text{ bar}^{-1})</math>. While this may seem complicated, it provides a convenient and intuitive way to select <code>gamma_p</code> in terms of how incompressible (or "rigid") one expects the system under study to be, compared to water. For instance, for typical solids <math>\gamma_P \gg 1</math> whereas for gasses <math>\gamma_P \ll 1</math>. For most organic and molecular liquids <math>\gamma_P \approx 1</math> should be a suitable choice. A simple way to select the optimal <code>[[gamma_p]]</code> is to divide the bulk modulus of the system under study by the bulk modulus of water.

	=== Summary ===		=== Summary ===

← Older revision		Revision as of 07:52, 30 July 2021
Line 1:		Line 1:
−	<code>gamma_p</code> sets a "bulk modulus"-like quantity that determines, together with <code>[[tau_p]]</code>, the strength of the coupling to the [[barostat]]. In '''TurboGAP''', <code>gamma_p</code> is given in units of the inverse compressibility of water, <math>1 / (4.5 \times 10^5 \text{~bar}^{-1})</math>. While this may seem complicated, it provides a convenient and intuitive way to select <code>gamma_p</code> in terms of how incompressible (or "rigid") one expects the system under study to be, compared to water. For instance, for typical solids <math>\gamma_P >> 1</math> whereas for gasses <math>\gamma_P << 1</math>. For most organic and molecular liquids <math>\gamma_P \approx 1</math> should be a suitable choice. A simple way to select the optimal <code>[[gamma_p]]</code> is to divide the bulk modulus of the system under study by the bulk modulus of water.	+	<code>gamma_p</code> sets a "bulk modulus"-like quantity that determines, together with <code>[[tau_p]]</code>, the strength of the coupling to the [[barostat]]. In '''TurboGAP''', <code>gamma_p</code> is given in units of the inverse compressibility of water, <math>1 / (4.5 \times 10^5 \text{ bar}^{-1})</math>. While this may seem complicated, it provides a convenient and intuitive way to select <code>gamma_p</code> in terms of how incompressible (or "rigid") one expects the system under study to be, compared to water. For instance, for typical solids <math>\gamma_P >> 1</math> whereas for gasses <math>\gamma_P << 1</math>. For most organic and molecular liquids <math>\gamma_P \approx 1</math> should be a suitable choice. A simple way to select the optimal <code>[[gamma_p]]</code> is to divide the bulk modulus of the system under study by the bulk modulus of water.

	=== Summary ===		=== Summary ===

← Older revision		Revision as of 07:52, 30 July 2021
Line 1:		Line 1:
−	<code>gamma_p</code> sets a "bulk modulus"-like quantity that determines, together with <code>[[tau_p]]</code>, the strength of the coupling to the [[barostat]]. In '''TurboGAP''', <code>gamma_p</code> is given in units of the inverse compressibility of water, <math>1 / (4.5 \times 10^5 \text{bar}^{-1})</math>. While this may seem complicated, it provides a convenient and intuitive way to select <code>gamma_p</code> in terms of how incompressible (or "rigid") one expects the system under study to be, compared to water. For instance, for typical solids <math>\gamma_P >> 1</math> whereas for gasses <math>\gamma_P << 1</math>. For most organic and molecular liquids <math>\gamma_P \approx 1</math> should be a suitable choice. A simple way to select the optimal <code>[[gamma_p]]</code> is to divide the bulk modulus of the system under study by the bulk modulus of water.	+	<code>gamma_p</code> sets a "bulk modulus"-like quantity that determines, together with <code>[[tau_p]]</code>, the strength of the coupling to the [[barostat]]. In '''TurboGAP''', <code>gamma_p</code> is given in units of the inverse compressibility of water, <math>1 / (4.5 \times 10^5 \text{~bar}^{-1})</math>. While this may seem complicated, it provides a convenient and intuitive way to select <code>gamma_p</code> in terms of how incompressible (or "rigid") one expects the system under study to be, compared to water. For instance, for typical solids <math>\gamma_P >> 1</math> whereas for gasses <math>\gamma_P << 1</math>. For most organic and molecular liquids <math>\gamma_P \approx 1</math> should be a suitable choice. A simple way to select the optimal <code>[[gamma_p]]</code> is to divide the bulk modulus of the system under study by the bulk modulus of water.

	=== Summary ===		=== Summary ===

Gamma p - Revision history

Miguel Caro at 07:53, 30 July 2021

Miguel Caro at 07:52, 30 July 2021

Miguel Caro at 07:52, 30 July 2021

Miguel Caro: Created page with "gamma_p sets a "bulk modulus"-like quantity that determines, together with tau_p, the strength of the coupling to the barostat. In '''TurboGA..."

Miguel Caro: Created page with "`gamma_p` sets a "bulk modulus"-like quantity that determines, together with `tau_p`, the strength of the coupling to the barostat. In '''TurboGA..."