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File Date Author Commit
 extensions 2020-08-22 Nobuyuki MATUBAYASI Nobuyuki MATUBAYASI [14a2e0] extensions/Intermediate/engproc.F90 is changed ...
 m4 2011-12-15 Shun Sakuraba Shun Sakuraba [bfbf5b] Fixed broken BLAS library check using upstream fix
 tools 2019-06-27 Nobuyuki MATUBAYASI Nobuyuki MATUBAYASI [bc39c6] Year bump for subdirectories
 trajectory-formats 2019-06-27 Nobuyuki MATUBAYASI Nobuyuki MATUBAYASI [bc39c6] Year bump for subdirectories
 vmdplugins unknown
 .hgtags 2020-08-23 Shun Sakuraba Shun Sakuraba [bcc141] Added tag 0.3.6 for changeset 9094e88c6117
 AUTHORS unknown
 COPYING 2012-03-18 Shun Sakuraba Shun Sakuraba [2db102] Added GPL v2
 ChangeLog 2020-05-29 Nobuyuki MATUBAYASI Nobuyuki MATUBAYASI [2d7d75] The output convention for the mesh error in slv...
 LICENSE 2010-12-13 Shun Sakuraba Shun Sakuraba [98dc35] Added licence
 Makefile.am 2019-06-25 Shun Sakuraba Shun Sakuraba [be3147] Added tools/refs_converge_py2 to EXTRA_DIST. Th...
 NEWS 2012-04-11 Shun Sakuraba Shun Sakuraba [aecb40] Fixed problem that automake / autoconf fails
 README 2013-09-09 Shun Sakuraba Shun Sakuraba [df9760] Merged change in ver02 (and resolved conflicts)
 bestfit.F90 2019-06-26 Shun Sakuraba Shun Sakuraba [93dd19] Year bump
 configure.ac 2019-04-25 Shun Sakuraba Shun Sakuraba [ca79ec] Bump to 0.3.6
 enganal.F90 2020-08-21 Nobuyuki MATUBAYASI Nobuyuki MATUBAYASI [5c762e] The explicit declarations of mpi_double_precisi...
 engmain.F90 2020-08-22 Nobuyuki MATUBAYASI Nobuyuki MATUBAYASI [14a2e0] extensions/Intermediate/engproc.F90 is changed ...
 engproc.F90 2020-08-22 Nobuyuki MATUBAYASI Nobuyuki MATUBAYASI [14a2e0] extensions/Intermediate/engproc.F90 is changed ...
 fft_iface.F90 2019-06-26 Shun Sakuraba Shun Sakuraba [93dd19] Year bump
 hash_real.c 2011-07-25 Shun Sakuraba Shun Sakuraba [ce1978] Added hash check to see whether solute changes ...
 insertion.F90 2020-08-21 Nobuyuki MATUBAYASI Nobuyuki MATUBAYASI [5c762e] The explicit declarations of mpi_double_precisi...
 mpiproc.F90 2020-08-21 Nobuyuki MATUBAYASI Nobuyuki MATUBAYASI [5c762e] The explicit declarations of mpi_double_precisi...
 parameters_er.example 2013-04-22 Nobuyuki MATUBAYASI Nobuyuki MATUBAYASI [c6ef28] The consistency check at initialization is more...
 parameters_fe.example 2019-06-22 Nobuyuki MATUBAYASI Nobuyuki MATUBAYASI [3ff3b4] too_large_ermax is renamed to ermax_limit, and ...
 realcal.F90 2020-08-23 Shun Sakuraba Shun Sakuraba [760515] Fixed out-of-bound while sorting z-particles
 recpcal.F90 2020-08-21 Nobuyuki MATUBAYASI Nobuyuki MATUBAYASI [5c762e] The explicit declarations of mpi_double_precisi...
 setconf.F90 2020-08-22 Nobuyuki MATUBAYASI Nobuyuki MATUBAYASI [14a2e0] extensions/Intermediate/engproc.F90 is changed ...
 sfecorrect.F90 2020-08-22 Nobuyuki MATUBAYASI Nobuyuki MATUBAYASI [14a2e0] extensions/Intermediate/engproc.F90 is changed ...
 sfemain.F90 2020-05-29 Nobuyuki MATUBAYASI Nobuyuki MATUBAYASI [2d7d75] The output convention for the mesh error in slv...
 slvfe.F90 2020-08-21 Nobuyuki MATUBAYASI Nobuyuki MATUBAYASI [5c762e] The explicit declarations of mpi_double_precisi...
 spline.F90 2019-06-26 Shun Sakuraba Shun Sakuraba [93dd19] Year bump
 spline_test.F90 2011-08-26 Shun Sakuraba Shun Sakuraba [f21e80] Renamed file to .F90: issue #50
 trajectory.F90 2019-06-26 Shun Sakuraba Shun Sakuraba [93dd19] Year bump
 utility.F90 2019-06-26 Shun Sakuraba Shun Sakuraba [93dd19] Year bump
 vmdfio.c 2019-06-27 Nobuyuki MATUBAYASI Nobuyuki MATUBAYASI [bc39c6] Year bump for subdirectories
 xorshift1024star.f90 2016-10-28 Shun Sakuraba Shun Sakuraba [6b516f] Miscommit: added xorshift1024star.f90 for RNG

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.
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