| Port details on branch 2022Q3 |
- mdynamix General purpose molecular dynamics code
- 5.3.0 science
 =0      5.3.0Version of this port present on the latest quarterly branch. - Maintainer: yuri@FreeBSD.org
- Port Added: 2018-09-06 05:14:10
- Last Update: 2023-12-14 20:34:17
- Commit Hash: b4fb7db
- License: GPLv2+
- WWW:
- http://www.fos.su.se/~sasha/mdynamix/
- Description:
- MDynaMix is a general purpose molecular dynamics code for simulations of
mixtures of rigid or flexible molecules, interacting by standard
molecular-mechanics force field including electrostatic and Lennard-Jones
potentials for electrostatic interactions as well as terms describing covalent
bonds, angles and dihedral angles. The program is well suited for simulations of
flexible molecules based on the double time step algorithm. Alternatively, rigid
bonds can be treated by the SHAKE algorithm. Algorithms for NVE, NVT, NPT and
anisotropic NPT ensembles are implemented. The long-range electrostatic
interactions are treated by the Ewald summation method, or alternatively by a
reation field or simple cutoff. The program can be run both in sequential and
parallel execution, in the latter case the MPI parallel environment is required.
From v.5.1 possibility for taking into account quantum motion of nuclei using
Path Integral approach is implemented. Expanded ensemble mode of simulations for
calculation of solvation free energies is added in v.5.2.
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- Manual pages:
- FreshPorts has no man page information for this port.
- pkg-plist: as obtained via:
make generate-plist - Dependency lines:
-
- mdynamix>0:science/mdynamix
- To install the port:
- cd /usr/ports/science/mdynamix/ && make install clean
- To add the package, run one of these commands:
- pkg install science/mdynamix
- pkg install mdynamix
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.- PKGNAME: mdynamix
- Flavors: there is no flavor information for this port.
- distinfo:
- TIMESTAMP = 1702575904
SHA256 (md530.tar.gz) = 5d427ea4ca7dcdc07c503c1e93c17803d70c73971b19809726e223127cc3582f
SIZE (md530.tar.gz) = 16744902
Packages (timestamps in pop-ups are UTC):
- Dependencies
- NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
- Build dependencies:
-
- gfortran12 : lang/gcc12
- gmake>=4.3 : devel/gmake
- as : devel/binutils
- Runtime dependencies:
-
- gfortran12 : lang/gcc12
- Library dependencies:
-
- libmpich.so : net/mpich
- There are no ports dependent upon this port
Configuration Options:- No options to configure
- Options name:
- science_mdynamix
- USES:
- fortran gmake
- FreshPorts was unable to extract/find any pkg message
- Master Sites:
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