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tinker_cpp_itf

A basic and simple C++ interface to the Tinker Molecular Dynamics (MD) software.

This is work in progress !

See https://dasher.wustl.edu/tinker/ for information concerning the Tinker MD engine (written in Fortran).

Note that tinker's source code is not provided and should be downloaded and compiled separately.

DEPENDANCIES

The only dependancies come from Tinker : the fftw3 and fftw3_threads libraries are required at linking.

COMPILE & INSTALL

Use the Makefile provided by this project (simply execute "make" in your terminal after adjusting if required the content of the file) :

  • It is expected that Tinker is installed in the directory $(TINKER_HOME)
  • $(TINKER_HOME) should contains a directory "mods"" where are stored all the Fortran module files *.mod generated during compilation of the Tinker source code : this is stored in $(TINKER_MODS_DIR)
  • $(TINKER_HOME) should contain the static library "libtinker.a" generated during compilation of the Tinker source code : this is stored in $(TINKER_LIB)
  • $(CXX) $(FC) and $(OPTS) can be tuned for modifying the compilers and their options : it is highly recommended to use the same version of the Fortran compiler for both compiling Tinker and this interface. It is also recommended to use C++ and Fortran compilers of the same generation (e.g. g++ 6.4.0 with gfortran 6.4.0).
  • Use $(LIBS) for adjusting the name of the system fftw3 and fftw3_threads libraries if required.

LICENSING

Files provided within this project are licensed under the following terms :

Copyright (c) 2018, Florent Hédin, Tony Lelièvre, and École des Ponts - ParisTech All rights reserved.

The 3-clause BSD license is applied to this software.

See LICENSE.txt

Tinker's source code is distributed under its own license (see https://dasher.wustl.edu/tinker/) and is NOT provided within this project (excepted for the test cases provided in a few subdirectories of this repository root).