Karsai: Created page with "== Anderson thermostat == * For a slow-growth simulation, one has to perform a calcualtion very similar to {{TAG|Constrained molecular dynamics}} but additionally the transformation velocity-related {{TAG|INCREM}}-tag for each geometric parameter with `STATUS=0` has to be specified. For a slow-growth approach run with Andersen thermostat, one has to: #Set the standard MD-related tags: {{TAG|IBRION}}=0, {{TAG|TEBEG}}, {{TAG|POTIM}}, and {{TAG|NSW}} #Set {{TAG|MDAL..."

2024-10-16T13:54:50Z

Created page with "== Anderson thermostat == * For a slow-growth simulation, one has to perform a calcualtion very similar to {{TAG|Constrained molecular dynamics}} but additionally the transformation velocity-related {{TAG|INCREM}}-tag for each geometric parameter with <tt>STATUS=0</tt> has to be specified. For a slow-growth approach run with Andersen thermostat, one has to: #Set the standard MD-related tags: {{TAG|IBRION}}=0, {{TAG|TEBEG}}, {{TAG|POTIM}}, and {{TAG|NSW}} #Set {{TAG|MDAL..."

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== Anderson thermostat ==

* For a slow-growth simulation, one has to perform a calcualtion very similar to {{TAG|Constrained molecular dynamics}} but additionally the transformation velocity-related {{TAG|INCREM}}-tag for each geometric parameter with <tt>STATUS=0</tt> has to be specified. For a slow-growth approach run with Andersen thermostat, one has to:
#Set the standard MD-related tags: {{TAG|IBRION}}=0, {{TAG|TEBEG}}, {{TAG|POTIM}}, and {{TAG|NSW}}
#Set {{TAG|MDALGO}}=1, and choose an appropriate setting for {{TAG|ANDERSEN_PROB}}
#Define geometric constraints in the {{FILE|ICONST}} file, and set the '''STATUS''' parameter for the constrained coordinates to 0
#When the free-energy gradient is to be computed, set {{TAG|LBLUEOUT}}=.TRUE.

<ol start="5">
<li>Specify the transformation velocity-related {{TAG|INCREM}}-tag for each geometric parameter with <tt>STATUS=0</tt>.</li>
</ol>

== Nose-Hoover thermostat ==
* For a slow-growth approach run with Nose-Hoover thermostat, one has to:
#Set the standard MD-related tags: {{TAG|IBRION}}=0, {{TAG|TEBEG}}, {{TAG|POTIM}}, and {{TAG|NSW}}
#Set {{TAG|MDALGO}}=2, and choose an appropriate setting for {{TAG|SMASS}}
#Define geometric constraints in the {{FILE|ICONST}}-file, and set the <tt>STATUS</tt> parameter for the constrained coordinates to 0
#When the free-energy gradient is to be computed, set {{TAG|LBLUEOUT}}=.TRUE.
<ol start="5">
<li>Specify the transformation velocity-related {{TAG|INCREM}}-tag for each geometric parameter with <tt>STATUS=0</tt></li>
</ol>

VASP can handle multiple (even redundant) constraints. Note, however, that a too large number of constraints can cause problems with the stability of the [[#SHAKE|SHAKE algorithm]]. In problematic cases, it is recommended to use a looser convergence criterion (see {{TAG|SHAKETOL}}) and to allow a larger number of iterations (see {{TAG|SHAKEMAXITER}}) in the [[#SHAKE|SHAKE algorithm]]. Hard constraints may also be used in [[#Metadynamics|metadynamics simulations]] (see {{TAG|MDALGO}}=11 {{!}} 21). Information about the constraints is written onto the {{FILE|REPORT}}-file: check the lines following the string: <tt>Const_coord</tt>

[[Category:Advanced molecular-dynamics sampling]][[Category:Howto]]

Slow-growth approach calculations - Revision history