[Debichem-devel] Bug#685316: ITP: molds -- semi-empirical electronic structure and molecular dynamics

[Michael Banck]

Package: wnpp
Severity: wishlist
Owner: debichem-devel at 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.