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.
- Sources inherited from project devel:languages:python:numeric
- Devel package for openSUSE:Factory
-
1
derived packages
- Links to openSUSE:Factory / python3-espressomd
- Download package
-
Checkout Package
osc -A https://api.opensuse.org checkout home:smarty12:Python/python3-espressomd && cd $_
- Create Badge
Refresh
Refresh
Source Files
Filename | Size | Changed |
---|---|---|
_link | 0000000153 153 Bytes | |
espresso-4.1.2.tar.gz | 0022921088 21.9 MB | |
python3-espressomd.changes | 0000012871 12.6 KB | |
python3-espressomd.spec | 0000003608 3.52 KB |
Revision 11 (latest revision is 57)
Christoph Junghans (cjunghans)
accepted
request 764818
from
Matej Cepl (mcepl)
(revision 11)
- Update to 4.1.2: - The interface has not been changed between ESPResSo 4.1.1 and 4.1.2. - General corrections and improvements: - Remove correlation between the rotational noise and translational noise in the Langevin thermostat (#3355) - Fix a bug that may cause the wrong temperature to be set by the Langevin and DPD thermostats in the first time step after the system was altered from the Python level, e.g., by changing particles or interactions (#3341) - Fix a bug that caused the DPD thermostat to generate an incorrect velocity distribution when used together with the Langevin thermostat (#3352) - Fix a bug in MMM2D and ELC with potential boundary conditions, where one of the correction factors was over-counted resulting in wrong energies (#3310) - Fix a bug that caused the wrong bonds to be deleted when removing particles from the system (#3356) - Fix an ambiguity in `ParticleSlice`: the values in the square brackets refer to particle ids, not array indices (#3367). This means the ill-defined syntax `system.part[0:-1]` is no longer valid. See the User Guide section on Setting up particles for more information. - Remove the mass prefactor in the `ComForce` observable and use the correct Particle ids in the `ParticleAngularVelocities` and `ParticleBodyVelocities` observables (#3380) - Fix a rounding error that caused debug builds of ESPResSo running with multiple MPI threads to crash when a particle was placed exactly on the boundary between two cells
Comments 0