File	Date	Author	Commit
extensions	2015-06-01	Shun Sakuraba	[9301bc] Version 0.3.0 released
m4	2011-12-15	Shun Sakuraba	[bfbf5b] Fixed broken BLAS library check using upstream fix
tools	2015-06-08	Shun Sakuraba	[26044f] Fixed upper/lowercase problem specifying solute...
trajectory-formats	2015-06-01	Shun Sakuraba	[e8eead] Fixed copyright notation in trajectory_formats
vmdplugins	2012-02-19	Shun Sakuraba	[2720e3] Reverted gromacsplugin.so to previous version, ...
.hgtags	2015-06-01	Shun Sakuraba	[1522c6] Added tag 0.3.0 for changeset e8eeadb14b9b
AUTHORS	2012-04-11	Shun Sakuraba	[aecb40] Fixed problem that automake / autoconf fails
COPYING	2012-03-18	Shun Sakuraba	[2db102] Added GPL v2
ChangeLog	2015-06-08	Shun Sakuraba	[7a537e] Preparing for release 0.3.1
LICENSE	2010-12-13	Shun Sakuraba	[98dc35] Added licence
Makefile.am	2015-06-01	Shun Sakuraba	[34a868] tools/MARBLE is now correctly included in archive
NEWS	2012-04-11	Shun Sakuraba	[aecb40] Fixed problem that automake / autoconf fails
README	2013-09-09	Shun Sakuraba	[df9760] Merged change in ver02 (and resolved conflicts)
bestfit.F90	2015-06-01	Shun Sakuraba	[9301bc] Version 0.3.0 released
configure.ac	2015-06-08	Shun Sakuraba	[7a537e] Preparing for release 0.3.1
enganal.F90	2015-06-01	Shun Sakuraba	[9301bc] Version 0.3.0 released
engmain.F90	2015-06-01	Shun Sakuraba	[9301bc] Version 0.3.0 released
engproc.F90	2015-06-01	Shun Sakuraba	[9301bc] Version 0.3.0 released
fft_iface.F90	2015-06-01	Shun Sakuraba	[9301bc] Version 0.3.0 released
hash_real.c	2011-07-25	Shun Sakuraba	[ce1978] Added hash check to see whether solute changes ...
insertion.F90	2015-06-01	Shun Sakuraba	[9301bc] Version 0.3.0 released
mpiproc.F90	2015-06-01	Shun Sakuraba	[9301bc] Version 0.3.0 released
parameters_er.example	2013-04-22	Nobuyuki MATUBAYASI	[c6ef28] The consistency check at initialization is more...
parameters_fe.example	2013-04-18	Nobuyuki MATUBAYASI	[c29f3d] The normalization for avslf is corrected (there...
realcal.F90	2015-06-01	Shun Sakuraba	[9301bc] Version 0.3.0 released
recpcal.F90	2015-06-01	Shun Sakuraba	[9301bc] Version 0.3.0 released
setconf.F90	2015-06-01	Shun Sakuraba	[9301bc] Version 0.3.0 released
slvfe.F90	2015-06-01	Shun Sakuraba	[9301bc] Version 0.3.0 released
spline.F90	2015-06-01	Shun Sakuraba	[9301bc] Version 0.3.0 released
spline_test.F90	2011-08-26	Shun Sakuraba	[f21e80] Renamed file to .F90: issue #50
trajectory.F90	2015-06-01	Shun Sakuraba	[9301bc] Version 0.3.0 released
utility.F90	2015-06-01	Shun Sakuraba	[9301bc] Version 0.3.0 released
vmdfio.c	2015-06-01	Shun Sakuraba	[9301bc] Version 0.3.0 released

Read Me

ERmod (Energy Representation Module) is a program to calculate the solvation free energy based on the energy representation method. The program allows users to calculate the solvation free energy in arbitrary solvent, including inhomogeneous systems, and runs in cooperation with state-of-art molecular simulation softwares, such as NAMD, GROMACS, and AMBER.

## 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 has 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 a specific version of Intel MKL, try
    ./configure --with-mkl=(version number) --with-fft=mkl

If you want to use a 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.