molds binary package in Ubuntu Bionic i386
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.
Publishing history
Date | Status | Target | Component | Section | Priority | Phased updates | Version | ||
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2017-10-31 12:39:35 UTC | Published | Ubuntu Bionic i386 | release | universe | science | Optional | 0.3.1-1build8 | ||
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Deleted | Ubuntu Bionic i386 | proposed | universe | science | Optional | 0.3.1-1build8 | |||
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2017-10-31 13:03:20 UTC | Superseded | Ubuntu Bionic i386 | release | universe | science | Optional | 0.3.1-1build7 | ||
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