Build SSAGES with local copy of MD source¶

The standard procedure to build SSAGES is to auto-download the source code for the simulation engine you intend to use. This is done by providing the option -DLAMMPS=YES (for LAMMPS) or -DGROMACS=YES (for GROMACS) to cmake. However, in many cases it will be necessary to build SSAGES using your local copy of the MD engine source code. For example, if you have modified it to fit a special need LAMMPS or GROMACS does not support natively.

If you want to build SSAGES using a local copy of the MD engine source code, modify the cmake call to

cmake .. -DLAMMPS_SRC=/path/to/LAMMPS/src


if you are using LAMMPS and to

cmake .. -DGROMACS_SRC=/path/to/gromacs


if you are using GROMACS.

Warning

The current implementation of SSAGES will patch the GROMACS source. Thus, if you compile the patched GROMACS source, it will no longer run. We are working to remedy this inconvenience.

SSAGES is not compatible with all versions of LAMMPS and GROMACS. The following versions of LAMMPS have been tested extensively, but we are confident that SSAGES will also work with most other LAMMPS versions.

• 10 Aug 2015
• 7 Dec 2015
• 16 Feb 2016
• 14 May 2016
• 30 Jul 2016
• 5 Nov 2016
• 17 Nov 2016
• 31 Mar 2017
• 11 Aug 2017
• 16 Mar 2018

The following versions of GROMACS are supported

• 5.1.x
• 2016.x
• 2018.x

In contrast to LAMMPS, we are very confident that SSAGES will not work with other versions of GROMACS out of the box. We are working hard to make SSAGES compatible with new versions of GROMACS, as they are released.