Add force correlation to AWH module
authorViveca Lindahl <vivecalindahl@gmail.com>
Mon, 28 Mar 2016 12:34:35 +0000 (14:34 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Tue, 21 Nov 2017 05:28:53 +0000 (06:28 +0100)
commit651ae33950f8bf37a11de6ae075512134c94ff42
treeb667db44dbd4f823622ca89acfaf1da86a1e0017
parent304948b2ac5e1aa959b703fd43a4cdfe0db7a1b2
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
18 files changed:
src/gromacs/awh/awh.cpp
src/gromacs/awh/bias.cpp
src/gromacs/awh/bias.h
src/gromacs/awh/biasstate.cpp
src/gromacs/awh/biasstate.h
src/gromacs/awh/biaswriter.cpp
src/gromacs/awh/biaswriter.h
src/gromacs/awh/correlationgrid.cpp [new file with mode: 0644]
src/gromacs/awh/correlationgrid.h [new file with mode: 0644]
src/gromacs/awh/correlationhistory.cpp [new file with mode: 0644]
src/gromacs/awh/correlationhistory.h [new file with mode: 0644]
src/gromacs/awh/correlationtensor.cpp [new file with mode: 0644]
src/gromacs/awh/correlationtensor.h [new file with mode: 0644]
src/gromacs/awh/tests/bias.cpp
src/gromacs/fileio/checkpoint.cpp
src/gromacs/gmxana/gmx_awh.cpp
src/gromacs/mdtypes/awh-correlation-history.h [new file with mode: 0644]
src/gromacs/mdtypes/awh-history.h