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NEEMP - EEM parameterization tool | ||
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by Tomas Racek "tom (at) krab1k (dot) net", 2013, 2014 | ||
website: http://fi.muni.cz/~xracek/neemp | ||
Copyright 2013-2016 Tomas Racek (tom@krab1k.net) | ||
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*Requirements* | ||
- NEEMP may be compiled either with ICC (+ MKL) or with GCC (fallback option, | ||
not recommended for performance reasons) | ||
- Tested with Intel C/C++ Compiler 14, Intel Math Kernel Library 11.1 or GCC 4.7.3 | ||
website: http://ncbr.muni.cz/neemp | ||
manual: http://webchem.ncbr.muni.cz/Wiki/NEEMP:UserManual | ||
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*Compilation* | ||
- Simply run 'make' for ICC/MKL version (recommended) | ||
or 'make neemp-gnu' for GCC version | ||
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*Running* | ||
- Run ./neemp --help to get the list of all options available. | ||
- Feel free to modify examples to suit your needs. | ||
*Binaries* | ||
- binaries for Linux, Windows and Mac are provided on the NEEMP website | ||
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*Compilation (linux)* | ||
- dependencies - required: lapack, libxml2, zlib, gfortran, openmp | ||
- dependencies - optional: help2man (for generating man page) | ||
- simply run 'make' | ||
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*Compilation (Mac OS X)* | ||
- install Homebrew (http://brew.sh/) | ||
- install gcc using Homebrew | ||
$ brew install gcc | ||
- change 'export CC=gcc' in main Makefile to 'export CC=gcc-6' | ||
- run 'make' | ||
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*Compilation (Windows)* | ||
- install Cygwin (https://www.cygwin.com/) | ||
- install libraries needed as dependencies into Cygwin (see above) | ||
- compile by running 'make' as usual | ||
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*Input files* | ||
- NEEMP reads SDF files containing records in MOL V2000 or V3000. | ||
- V3000 is required for molecules with more than 999 atoms (babel | ||
should convert these molecules automatically) | ||
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*Bugs* | ||
- If you found a bug, or have a feature request, please send me an email to | ||
"neemp (at) krab1k (dot) net". Thank you! | ||
- If you found a bug, or have a feature request, please send an email to | ||
"tom@krab1k.net". Thank you! |