| commit | 651ae33950f8bf37a11de6ae075512134c94ff42 | |
| author | Viveca Lindahl <vivecalindahl@gmail.com> | |
| Mon, 28 Mar 2016 12:34:35 +0000 (28 14:34 +0200) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Tue, 21 Nov 2017 05:28:53 +0000 (21 06:28 +0100) | ||
| tree | b667db44dbd4f823622ca89acfaf1da86a1e0017 | treesnapshot (tar.gz zip) |
| parent | 304948b2ac5e1aa959b703fd43a4cdfe0db7a1b2 | commitdiff |
Add force correlation to AWH module
This change adds the calculation of force correlation statistics
during an AWH biased simulation.
The main quantity of interest is the time-integrated force
correlation, also known as the friction tensor
(see e.g. http://dx.doi.org/10.1103/PhysRevLett.108.190602).
The friction tensor defines a metric on the coordinate space and
the local volume element of this metric is a useful measure for
determining which regions need more or less sampling.
gmx awh prints the friction (tensor) and can also still process
energy files without friction data.
Change-Id: I164be4665004dea5b250e3c7ac135ac1c1cbd783
This change adds the calculation of force correlation statistics
during an AWH biased simulation.
The main quantity of interest is the time-integrated force
correlation, also known as the friction tensor
(see e.g. http://dx.doi.org/10.1103/PhysRevLett.108.190602).
The friction tensor defines a metric on the coordinate space and
the local volume element of this metric is a useful measure for
determining which regions need more or less sampling.
gmx awh prints the friction (tensor) and can also still process
energy files without friction data.
Change-Id: I164be4665004dea5b250e3c7ac135ac1c1cbd783
18 files changed: