GitHub - eshamay/interfacemd: Tools for working with data from molecular dynamics simulations. Trajectory analysis, computational spectroscopy, density plots, distribution functions, atoms/molecules/systems - specializing in aqueous (water) systems made using Amber, Gromacs, and CP2K simulation packages.

eshamay / interfacemd Public

Tools for working with data from molecular dynamics simulations. Trajectory analysis, computational spectroscopy, density plots, distribution functions, atoms/molecules/systems - specializing in aqueous (water) systems made using Amber, Gromacs, and CP2K simulation packages.

9 stars 1 fork Branches Tags Activity

Star

Notifications

Branches Tags

Name		Name	Last commit message	Last commit date
Latest commit History 191 Commits
amber-scripts		amber-scripts
bin		bin
curvefit		curvefit
graphics		graphics
misc		misc
mpi		mpi
quartz		quartz
scripts		scripts
sfg		sfg
structure		structure
system-analysis		system-analysis
test		test
xyz-system-analysis		xyz-system-analysis
EigenMatrixAddon.h		EigenMatrixAddon.h
Makefile		Makefile
alkane.cpp		alkane.cpp
alkane.h		alkane.h
ambersystem.cpp		ambersystem.cpp
ambersystem.h		ambersystem.h
analysis.h		analysis.h
atom.cpp		atom.cpp
atom.h		atom.h
crdfile.cpp		crdfile.cpp
crdfile.h		crdfile.h
ctc.cpp		ctc.cpp
ctc.h		ctc.h
dataoutput.cpp		dataoutput.cpp
dataoutput.h		dataoutput.h
decane.cpp		decane.cpp
decane.h		decane.h
forcefile.cpp		forcefile.cpp
forcefile.h		forcefile.h
gmx_coordinate_file.cpp		gmx_coordinate_file.cpp
gmx_coordinate_file.h		gmx_coordinate_file.h
gmxsystem.h		gmxsystem.h
graph.cpp		graph.cpp
graph.h		graph.h
grofile.cpp		grofile.cpp
grofile.h		grofile.h
h.cpp		h.cpp
h.h		h.h
h2o.cpp		h2o.cpp
h2o.h		h2o.h
h3o.cpp		h3o.cpp
h3o.h		h3o.h
hno3.cpp		hno3.cpp
hno3.h		hno3.h
matrixr.h		matrixr.h
mdfiles.h		mdfiles.h
mdsystem.cpp		mdsystem.cpp
mdsystem.h		mdsystem.h
molecule.cpp		molecule.cpp
molecule.h		molecule.h
moleculefactory.cpp		moleculefactory.cpp
moleculefactory.h		moleculefactory.h
oh.cpp		oh.cpp
oh.h		oh.h
patterns.h		patterns.h
pdbsystem.cpp		pdbsystem.cpp
pdbsystem.h		pdbsystem.h
so2.cpp		so2.cpp
so2.h		so2.h
tags.sh		tags.sh
tensor.h		tensor.h
topfile.cpp		topfile.cpp
topfile.h		topfile.h
trrfile.h		trrfile.h
utility.h		utility.h
vecr.h		vecr.h
wannier.cpp		wannier.cpp
wannier.h		wannier.h
watersystem.h		watersystem.h
xtcfile.h		xtcfile.h
xyzfile.cpp		xyzfile.cpp
xyzfile.h		xyzfile.h
xyzsystem.cpp		xyzsystem.cpp
xyzsystem.h		xyzsystem.h

About

Activity

9 stars

5 watching

1 fork

Report repository

Releases

No releases published

Packages

No packages published

eshamay/interfacemd

Folders and files

Latest commit

History