diff --git a/README b/README index efa6255..7a527db 100644 --- a/README +++ b/README @@ -1,26 +1,35 @@ NEEMP - EEM parameterization tool -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) -*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 -*Compilation* -- Simply run 'make' for ICC/MKL version (recommended) - or 'make neemp-gnu' for GCC version -*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 + + +*Compilation (linux)* +- dependencies - required: lapack, libxml2, zlib, gfortran, openmp +- dependencies - optional: help2man (for generating man page) +- simply run 'make' + + +*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' + + +*Compilation (Windows)* +- install Cygwin (https://www.cygwin.com/) +- install libraries needed as dependencies into Cygwin (see above) +- compile by running 'make' as usual -*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) *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!