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:
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Linux x86_64 :
- GCC-G++ 4.8 or newer (OpenMP available)
- LLVM Clang++ 3.4 or newer (OpenMP not available)
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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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Be sure to have CMAKE installed (http://www.cmake.org/), available on most repositories.
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Create a build directory and move to that directory: mkdir build && cd build
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For buildind a debug or release version : cmake -DCMAKE_BUILD_TYPE=Debug .. or cmake -DCMAKE_BUILD_TYPE=Release ..
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Debug builds are slower but useful when debugging with gdb or valgrind.
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Then, once cmake built a Makefile, just execute : make
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For a verbose make, use : make VERBOSE=1
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Please never edit this autogenerated Makefile, edit the CMakeLists.txt instead.
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For specifying a other compiler on linux (for example Clang): CXX=clang++ cmake -DCMAKE_BUILD_TYPE=Release ..
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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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Files in ./rapidxml-1.13 are licensed under the MIT license Copyright (c) 2006, 2007 Marcin Kalicinski
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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
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File CL/cl.hpp : Copyright (c) 2008-2015 The Khronos Group Inc.
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/.
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]
[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".