molds 0.3.1-1build5 (ppc64el binary) in ubuntu zesty
MolDS is a semi-empirical electronic structure and molecular dynamics
package.
.
Features includes:
.
* Semi-Empirical methods CNDO2, INDO, ZINDO/S, MNDO, AM1 and PM3
* Excited States via Single Configuration Interaction (CIS)
* Dispersion corrections to AM1 (AM1-D) and PM3 (PM3-D)
* Pairwise Distance Directed Gaussian (PDDG) correction to PM3
(PM3/PDDG)
* Single-Point, geometry optimization, Molecular Dynamics (MD),
Monte-Carlo (MC) and Polymer Molecular Dynamics (RPMD) type of
calculations
.
MolDS currently ships parameters for the elements H, C, N, O, and S.
Details
- Package version:
- 0.3.1-1build5
- Status:
- Superseded
- Component:
- universe
- Priority:
- Optional
Downloadable files
ppc64el build of molds 0.3.1-1build5 in ubuntu yakkety PROPOSED produced
these files:
- molds_0.3.1-1build5_ppc64el.deb (367.9 KiB)