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File Date Author Commit
 example 2010-10-17 Shun Sakuraba Shun Sakuraba [9e77d5] Fixed to use XTC instead of trr file
 m4 2011-08-26 Shun Sakuraba Shun Sakuraba [5cfef2] fixes to -mkl finding routine
 tools 2011-09-20 Shun Sakuraba Shun Sakuraba [db966e] NAMD part now changes temperature as it should be
 trajectory-formats 2011-08-26 Shun Sakuraba Shun Sakuraba [6eeb28] Added annotation for emacs
 vmdplugins 2011-04-10 Shun Sakuraba Shun Sakuraba [d24b83] Fixed issue #43 (for gromacs toolchains)
 .hgtags 2011-08-29 Shun Sakuraba Shun Sakuraba [6a292b] Added tag 0.2 beta 1 for changeset 2b63ac0eed44
 LICENSE 2010-12-13 Shun Sakuraba Shun Sakuraba [98dc35] Added licence
 Makefile.am 2011-08-31 Shun Sakuraba Shun Sakuraba [d73461] Inft check is disabled by default
 README 2011-02-18 Shun Sakuraba Shun Sakuraba [6556d8] Changed README to have warnings on MKL 10.3
 compile.sh 2010-04-30 Shun Sakuraba Shun Sakuraba [30b050] Fixed calling convention bug in caller
 configure.ac 2011-09-29 Shun Sakuraba Shun Sakuraba [62ddff] changed name to 'ermod'
 enganal.F90 2011-08-26 Shun Sakuraba Shun Sakuraba [f21e80] Renamed file to .F90: issue #50
 engmain.F90 2011-09-21 Shun Sakuraba Shun Sakuraba [49f999] Fixed problem when no. of frames < parallelism
 engproc.F90 2011-09-21 Shun Sakuraba Shun Sakuraba [49f999] Fixed problem when no. of frames < parallelism
 fft_iface.F90 2011-08-26 Shun Sakuraba Shun Sakuraba [6eeb28] Added annotation for emacs
 gromacsfio.c 2010-12-09 Shun Sakuraba Shun Sakuraba [26cce5] Added ermod_auto: file access via VMD plugins
 hash_real.c 2011-07-25 Shun Sakuraba Shun Sakuraba [ce1978] Added hash check to see whether solute changes ...
 insertion.F90 2011-09-26 Shun Sakuraba Shun Sakuraba [83a4dc] Fixed problem with eletype
 mpiproc.F90 2011-09-21 Shun Sakuraba Shun Sakuraba [4795ff] Replaced mpi_group invocation with mpi_comm_split
 param_eng 2011-07-03 Shun Sakuraba Shun Sakuraba [5bf93a] Updated dependency
 parameters_er.example 2010-06-02 Shun Sakuraba Shun Sakuraba [4a3034] Renamed parameters to parameters_er to prevent ...
 parameters_fe.example 2011-08-31 Shun Sakuraba Shun Sakuraba [d73461] Inft check is disabled by default
 realcal.F90 2011-08-29 Shun Sakuraba Shun Sakuraba [5f8431] Merged optimization branch
 recpcal.F90 2011-08-26 Shun Sakuraba Shun Sakuraba [6eeb28] Added annotation for emacs
 setconf.F90 2011-08-31 Shun Sakuraba Shun Sakuraba [31fb4a] Fixed problem that fixed solute insertion fails
 slvfe.F90 2011-09-29 Shun Sakuraba Shun Sakuraba [1d1da1] Fixed strange quotation in the output
 spline.F90 2011-08-26 Shun Sakuraba Shun Sakuraba [6eeb28] Added annotation for emacs
 spline_test.F90 2011-08-26 Shun Sakuraba Shun Sakuraba [f21e80] Renamed file to .F90: issue #50
 trajectory.F90 2011-08-26 Shun Sakuraba Shun Sakuraba [6eeb28] Added annotation for emacs
 update-rev 2010-05-10 Shun Sakuraba Shun Sakuraba [debcc2] Addede revision number to the archive
 utility.F90 2011-08-26 Shun Sakuraba Shun Sakuraba [6eeb28] Added annotation for emacs
 vmdfio.c 2011-05-29 Shun Sakuraba Shun Sakuraba [4b40ae] Fixed broken error message by dlopen()
 vmdfio_if.F90 2011-08-26 Shun Sakuraba Shun Sakuraba [f21e80] Renamed file to .F90: issue #50

Read Me

ER - a tool for obtaining histograms of solute-solvent interaction energy

*** Typical Installation

This package is built with autotools. To compile the program, (1) configure the package with "configure", (2) then compile the package with "make".

If you have Intel MKL, configure program with:
$ ./configure --with-mkl

If your computer have BLAS & LAPACK library, and FFTW (http://www.fftw.org/) version 3, try:
$ ./configure --with-fft=fftw

If configuration finishes successfully, type 
$ make
to start compilation.

*** Non-typical Installation
If you want to use the specific version of Intel MKL, try 
./configure --with-mkl=(version number) --with-fft=mkl

If you want to use the specific BLAS library, try
./configure --with-blas=(BLAS library specification)

Current configuration script only supports gfortran and ifort as a compiler. For other compilers, please specify F77 / FC / FFLAGS / FCFLAGS environment variables to appropriate ones.

**