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Feature #2491

Allow constant bias AWH simulations

Added by Viveca Lindahl 4 months ago. Updated 3 months ago.

Status:
New
Priority:
Low
Category:
mdrun
Target version:
Difficulty:
uncategorized
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Description

Some users prefer to simulate in constant ensemble when applying a bias potential along a reaction coordinate. AWH can provide this feature simply by not performing updates of the bias potential (and free energy). To make this feature useful, one could e.g. perform a shorter AWH simulation to get a rough estimate of the free energy and corresponding bias potential. In a follow-up simulation, the AWH output data can be fed as input using the mdp-option awh1-user-data and setting awh-nsamples-update=0.

History

#1 Updated by Gerrit Code Review Bot 4 months ago

Gerrit received a related patchset '1' for Issue #2491.
Uploader: Viveca Lindahl ()
Change-Id: gromacs~master~I23dbc80992e130a28af413754d12f8fd167e7bde
Gerrit URL: https://gerrit.gromacs.org/7794

#2 Updated by Viveca Lindahl 3 months ago

  • Priority changed from Normal to Low
  • Target version changed from 2018.2 to future

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