Bug#685316: ITP: molds -- semi-empirical electronic structure and molecular dynamics

[Michael Banck]

Package: wnpp
Severity: wishlist
Owner: debiche...@lists.alioth.debian.org


* Package name : molds
Version : no release yet
Upstream Author : Mikiya Fujii
* URL : http://en.sourceforge.jp/projects/molds/
* License : GPLv3+
Programming Lang: C++
Description : 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.


--
To UNSUBSCRIBE, email to debian-bugs-...@lists.debian.org
with a subject of "unsubscribe". Trouble? Contact listm...@lists.debian.org