File	Date	Author	Commit
extensions	2015-11-20	Nobuyuki MATUBAYASI	[4467ec] extensions/Intermediate/engproc.F90 is modified...
m4	2011-12-15	Shun Sakuraba	[bfbf5b] Fixed broken BLAS library check using upstream fix
tools	2015-09-16	Shun Sakuraba	[30c6de] Merged CHARMM branch
trajectory-formats	2015-11-17	Shun Sakuraba	[10b327] typo
vmdplugins	2012-02-19	Shun Sakuraba	[2720e3] Reverted gromacsplugin.so to previous version, ...
.hgtags	2015-09-29	Shun Sakuraba	[a4928a] Added tag 0.3.2 for changeset 4578f0adaba4
AUTHORS	2012-04-11	Shun Sakuraba	[aecb40] Fixed problem that automake / autoconf fails
COPYING	2012-03-18	Shun Sakuraba	[2db102] Added GPL v2
ChangeLog	2015-12-24	Shun Sakuraba	[f66e6c] To be released as 0.3.4
LICENSE	2010-12-13	Shun Sakuraba	[98dc35] Added licence
Makefile.am	2015-09-29	Shun Sakuraba	[4578f0] HAVE_FLUSH is properly set
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	2015-12-24	Shun Sakuraba	[f66e6c] To be released as 0.3.4
enganal.F90	2015-06-01	Shun Sakuraba	[9301bc] Version 0.3.0 released
engmain.F90	2015-10-22	Nobuyuki MATUBAYASI	[0f1a99] Some comment lines are updated in engmain.F90
engproc.F90	2015-12-24	Shun Sakuraba	[c90cc2] Fixed bug where tagpt was not referenced (probl...
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	2015-08-18	Nobuyuki MATUBAYASI	[db8926] More than a single species can be set to hostsp...
mpiproc.F90	2015-12-12	Shun Sakuraba	[4ee4b3] Relaxed box conditions. Temporarily disabled do...
parameters_er.example	2013-04-22	Nobuyuki MATUBAYASI	[c6ef28] The consistency check at initialization is more...
parameters_fe.example	2015-11-19	Nobuyuki MATUBAYASI	[b0bd63] parameters_fe.example is modified in accordance...
realcal.F90	2015-12-24	Shun Sakuraba	[c90cc2] Fixed bug where tagpt was not referenced (probl...
recpcal.F90	2015-06-19	rsakamak	[3e019c] Change copyright and delete unnecessary comments.
setconf.F90	2015-12-02	Shun Sakuraba	[0ecc29] Fixed uninitialied use of variables. Updated th...
slvfe.F90	2015-11-19	Nobuyuki MATUBAYASI	[b8aa7b] The number of logarithmic meshes is internally ...
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	2015-11-17	Shun Sakuraba	[ac2b52] Added preconditions to the cell shape. Indeed, ...
utility.F90	2015-11-17	Shun Sakuraba	[a4881f] Refactored out cell works to utility
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.