ESPResSo
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.
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Source Files
Filename | Size | Changed |
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_link | 0000000153 153 Bytes | |
espresso-4.0.2.tar.gz | 0025826263 24.6 MB | |
python3-espressomd.changes | 0000007982 7.79 KB | |
python3-espressomd.spec | 0000004200 4.1 KB |
Revision 7 (latest revision is 57)
Todd R (TheBlackCat)
accepted
request 699758
from
Christoph Junghans (cjunghans)
(revision 7)
- Version bump to 4.0.2 *Corrections for bugs that may harm simulation results: * A sign error in tabulated interactions was corrected such that the force equals the negative gradient of the potential. (#2519,2520) * The flow field of the CPU lattice-Boltzmann implementation was deleted when aspects of the molecular dynamics cell grid were changed; E.g., when interactions, the skin or the parallelization setup were changed. ESPResSo now terminates with an error, when this happens. To avoid this, please setup the CPU lattice-Boltzmann after all other aspects of the system. The GPU LB is not affected in the 4.0 release, but was affected in the current development branch. (#2728, #2736) * Corrected the force acting on LB Boundaries for the case of agrid and density not equal to 1 (#2624). * Corrected the cutoff calculation for the soft sphere interaction. In the previous implementation, the offset parameter was ignored. (#2505) * The "three point coupling" of particles to the lattice-Boltzmann method has been removed. While it works in most environments, for some compilers the calculation gives wrong values. This is likely caused by undefined behavior. A corrected implementation is available in ESPResSo's development branch. It cannot be safely backported to 4.0.2, because the code has diverged too far. (#2516, #2517) Users who did not explicitly activate this coupling via couple="3pt" are not affected. * The velocity of existing particles was changed when setting or changing the simulation time step (#2480) * Further changes: * Fixed the electrokinetic Python interface (#2486) * Correction to the installation instructions for mac (#2510) * Corrected file permissions (#2470) * Minor corrections and extensions to the test suite (#2477, #2552) * Fixed a dead-lock in the dipolar Barnes Hutt method on the GPU for recent NVIDIA cards such as RTX 2080 (#2719). * Restored Mayavi visualizer's API-compatibility with OpenGL visualizer (#2751)
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