Package: wnpp Severity: wishlist Owner: debichem-de...@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-wnpp-requ...@lists.debian.org with a subject of "unsubscribe". Trouble? Contact listmas...@lists.debian.org Archive: http://lists.debian.org/20120819171633.ga9...@nighthawk.chemicalconnection.dyndns.org
