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A program for computing vibrational corrections for gas-phase electron diffraction studies using data of molecular dynamics simulations
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LICENSE
Makefile
README
atom.cpp
atom.h
geometry.cpp
geometry.h
mdvibcor.cpp
pair.cpp
pair.h
simulation.cpp
simulation.h

README

MDVibCor is a program for computing vibrational corrections for
gas-phase electron diffraction studies using data of molecular
dynamics simulations.

Compiling MDVibCor

The compilation of this program requires a C++ compiler (with
STL) and GNU Scientific Library (GSL). It was tested using G++
from GCC 4.7 suite under Linux and Cygwin. Compilation in
Microsoft Visual Studio 2012 is also possible, but building GSL
under it is a separate story not covered here.

Compiling under Linux or Cygwin

Simply run 'make' in the directory containing the source code.

Compiling in Microsoft Visual Studio

Create a new C++ console application project, add source and
header files. Make GSL headers and libraries available for the
project and build the program. Wrong path to the GSL headers will
prevent 'simulation.cpp' source file from compiling and incorrect
path lo the GSL library files will cause linkage errors.

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