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freshs:harnessscripts [2013/06/12 11:31] (current)
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 +====== Harness Scripts ======
 +
 +In general, the harness script is called by the FRESHS client with **command line arguments**,​ which are constructed by the client from the server message and can contain user-defined elements (see the configuration files for more details). For calculating trajectory fragments, the harness script should include the following elements:
 +  * A parser for the command line arguments
 +  * An ''​equilibration/​initial_config''​ routine to set up the system
 +  * A ''​save_snapshot''​ routine for saving the complete system state
 +  * A ''​load_snapshot''​ routine for loading a full system snapshot
 +  * A ''​calculate_rc''​ routine for calculating the reaction coordinate
 +
 +
 +===== GROMACS =====
 +
 +[[freshs:​harness-gromacs|Here]] is an example for a GROMACS harness script using FFS, written in BASH.
 +The additional files can be downloaded [[freshs:​additional-files-gromacs|here]].
 +===== ESPResSo =====
 +
 +[[freshs:​harness-espresso|Here]] is an example for an ESPResSo harness script using FFS, written in TCL.
 +===== LAMMPS =====
 +
 +[[freshs:​harness-lammps|Here]] is an example for a FFS LAMMPS harness script using the pythonlib of LAMMPS. This script can analogously be converted to a compiled C++ simulation script, if LAMMPS is not used as python library.
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freshs/harnessscripts.txt ยท Last modified: 2013/06/12 11:31 (external edit)