[AMBER] Software announcement: Release of PUPIL 3.0

From: Joan Torras <joan.torras.upc.edu>
Date: Tue, 09 Dec 2014 00:36:14 +0100

We are pleased to announce the release of PUPIL 3.0.

PUPIL (Program for User Package Interface and Linking), is a software
environment that allows users and developers to link quickly and
efficiently together multiple pieces of software in a fully automated
multi-scale simulation.

   * Graphic User Interface to build the main simulation input file.
   * Simulation Manager to lead the multi-scale simulation between different external programs.
   * Interface with Amber v10, 11, 12, and 14
   * Interface with DeMon2k 4.2.4
   * Interface with DL_CLASS_1.9 (DLPOLY)
   * Interface with NWChem v6.1.1 and v6.5
   * Interface with Gaussian 03 and 09
   * Interface with Siesta v3.2 (Start/Stop and CycleQM behaviors)
   * Interface with MNDO97 (Start/Stop QM role behaviors)
   * stubMD. Stub program for interface sample and testing playing a Molecular Dynamics Calculation Unit role.
   * stubQM. Stub program for interface sample and testing, playing a Cycle Quantum Mechanics Calculation Unit role.
   * stubDI. Stub program for interface sample and testing,playing an external Domain Identifier Calculation Unit role.

New Features:

   * DL_CLASS program incorporates the electrostatic embedding scheme through the PUPIL interface.
   * PUPIL package has been updated to be compatible with Java 1.7 and 1.8.
   * A new interface with NWChem 6.3 and 6.5.
   * Some bottle-neck on the neighborhood rules has been fixed through the parallelization on the PUPIL core.
   * An initial alpha version using Long-range electrostatics on the QM region has been implemented
   * More accurate numerical checks are incorporated when the output files of tests cases are compared.

For full details of PUPIL's features and capabilities, visit our web page:

http://pupil.sourceforge.net/


      The PUPIL Team.


_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Dec 08 2014 - 16:00:02 PST
Custom Search