- Description
- ESPResSo is a highly versatile software package for performing and analyzing scientific Molecular Dynamics many-particle simulations of coarse-grained atomistic or bead-spring models as they are used in soft-matter research in physics, chemistry and molecular biology. It can be used to simulate systems such as polymers, liquid crystals, colloids, ferrofluids and biological systems, for example DNA and lipid membranes.
- Modulefile
espressomd- Documentation
- ESPResSo Homepage
$ESPRESSOMD/doc/- IMPORTANT
- In versions 3.2.0 and 3.3.0, in addition to the default features, the following ones have been enabled: HAT, DPD, NEMD.
- Usage
- Here is an example of a submission script for version 3.2.0 (or 3.3.0 if the relevant modulefile loaded):
#$ -cwd
#$ -l h_rt=1:0:0
#$ -pe ompi* 4
module purge
module load gcc openmpi/gcc
module load espressomd/3.3.0
mpirun Espresso constraints_reflecting.tcl
- Here is an example of a submission script for version 3.1.2:
#$ -cwd
#$ -l h_rt=01:00:00
#$ -pe ompi* 4
module purge
module load pgi openmpi/pgi/1.4
module load espressomd
mpirun Espresso constraints_reflecting.tcl