This directory contains a complete distribution of the APBS code for Poisson-Boltzmann calculations. To build APBS, run in order: "make distclean", "configure", "make" and "make install".
The "configure" script provided in this distribution is for use with the GNU compilers on either Linux of macOS. For use with the Intel compilers, copy "configure-intel" to "configure". If using a Windows machine, copy "configure-windows" to "configure".
Use the following "configure" command to setup building of APBS with the libraries needed to link with Tinker. Please be sure to change the --prefix directory to the APBS 1.3 installation and --with-python option to the system Python 2 executable.
./configure --enable-tinker --disable-zlib \
--prefix=$HOME/apbs-1.3 --with-python=/usr/bin/python2 \
CFLAGS=-DVAPBSQUIET CXXFLAGS=-DVAPBSQUIET \
FFLAGS=-DVAPBSQUIET
After running "configure", use "make" and "make install" to build and install APBS. The libraries with APBS support for Tinker will be in the /lib and /contrib/lib subdirectories, and consist of libapbsmainroutines.a, libapbs.a, libmaloc.a and libapbsblas.a.
You can then build a Tinker version with APBS capability by using Makefile-apbs from the /make area of the Tinker distribution. The /apbs/test directory contains benchmark tests and results for several small proteins when run from within Tinker.
To create an APBS executable for Poisson-Boltzmann calculations, remove the --enable-tinker option to configure, and run the same commands listed above. The executable will be found in /bin. A static macOS executable is available as ./apbs-macos-1.3.tar.gz.
On Windows, the APBS executable requires the Windows Sockets 2 library, WS2_32.LIB, which comes as part of Visual Studio. As an alternative, the libwsock32.a library from a Cygwin installation can be used. The Cygwin library is included by using the Windows version of the configure script, configure-windows.
In order to link a static Windows executable, use the -static flag in the link command, in addition to or instead of -static-libgcc. A static Windows executable is found here as ./apbs-win64-1.3.zip.
A Linux executable that is static except for a few system libraries is available as ./apbs-linux64-1.3.tar.gz.