mc_cpp : A C++ Monte Carlo simulations software.

TESTED PLATFORMS AND COMPILERS:

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This software requires a C++ compiler conforming to the C++2011 standard (see http://en.wikipedia.org/wiki/C%2B%2B11)

Optionally, an OpenMP capable compiler may deliver extra performances by enabling parallelization of some parts of the code (mainly for non-bonded energy calculation).

Successfully tested platforms and compilers:

• Linux x86_64 :

  • GCC-G++ 4.8 or newer (OpenMP available)
  • LLVM Clang++ 3.4 or newer (OpenMP not available)

• MS Windows x86_64 :

  • MS Visual C++ 2013 (OpenMP available) ; Download from http://www.visualstudio.com/en-us/news/vs2013-community-vs.aspx
  • MinGW GCC-G++ 4.8 (OpenMP available) ; Download from http://tdm-gcc.tdragon.net

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COMPILE & INSTALL:

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• Be sure to have CMAKE installed (http://www.cmake.org/), available on most repositories.

• Create a build directory and move to that directory: mkdir build && cd build

• For buildind a debug or release version : cmake -DCMAKE_BUILD_TYPE=Debug .. or cmake -DCMAKE_BUILD_TYPE=Release ..

• Debug builds are slower but useful when debugging with gdb or valgrind.

• Then, once cmake built a Makefile, just execute : make

• For a verbose make, use : make VERBOSE=1

• Please never edit this autogenerated Makefile, edit the CMakeLists.txt instead.

• For specifying a other compiler on linux (for example Clang): CXX=clang++ cmake -DCMAKE_BUILD_TYPE=Release ..

• For Visual Studio you can install cmake for windows from http://www.cmake.org/download/ and try generating .sln and .vcxproj files with it, or use the files available at the root directory, although you may need to modify parts of it manually before importing.

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COPYRIGHT AND LICENSING FOR EXTERNAL INCLUDES:

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• Files in ./rapidxml-1.13 are licensed under the MIT license Copyright (c) 2006, 2007 Marcin Kalicinski

• Files in ./vectorclass-1.17 are licensed under the GNU General Public License v3 (c) Copyright 2012 - 2014 Agner Fog, GNU General Public License www.gnu.org/licenses

• File CL/cl.hpp : Copyright (c) 2008-2015 The Khronos Group Inc.

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COPYRIGHT AND LICENSING FOR THIS SOFTWARE:

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Copyright (C) 2013-2015 Florent Hedin

This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program. If not, see http://www.gnu.org/licenses/.

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FEATURES:

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For the moment, limited to :

• Simulation of any molecular system in the NVT ensemble, using cubic or orthorombic PBCs.
• The forcefield has to be in the MDBAS format (https://github.com/pcazade/MDBas.git) ; see test directory, converters may be provided in the future.

MC algorithms available are :

• Metropolis [1,2]

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REFERENCES:

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[1] Metropolis, N.; Rosenbluth, A.W.; Rosenbluth, M.N.; Teller, A.H.; Teller, E. (1953). "Equations of State Calculations by Fast Computing Machines". Journal of Chemical Physics 21 (6): 1087–1092. Bibcode:1953JChPh..21.1087M. doi:10.1063/1.1699114.

[2] Hastings, W.K. (1970). "Monte Carlo Sampling Methods Using Markov Chains and Their Applications".