Binary package “molds” in ubuntu bionic
Semi-empirical electronic structure and molecular dynamics
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.
Source package
Published versions
- molds 0.3.1-1build8 in amd64 (Proposed)
- molds 0.3.1-1build8 in amd64 (Release)
- molds 0.3.1-1build8 in arm64 (Proposed)
- molds 0.3.1-1build8 in arm64 (Release)
- molds 0.3.1-1build8 in armhf (Proposed)
- molds 0.3.1-1build8 in armhf (Release)
- molds 0.3.1-1build8 in i386 (Proposed)
- molds 0.3.1-1build8 in i386 (Release)
- molds 0.3.1-1build8 in ppc64el (Proposed)
- molds 0.3.1-1build8 in ppc64el (Release)
- molds 0.3.1-1build8 in s390x (Proposed)
- molds 0.3.1-1build8 in s390x (Release)