From owner-chemistry@ccl.net Wed Nov  2 16:44:00 2016
From: "Juan Torras joan.torras]~[upc.edu" <owner-chemistry * server.ccl.net>
To: CCL
Subject: CCL:G: Software announcement: Release of PUPIL v3.1
Message-Id: <-52472-161102164033-10595-NqlLObDbIs3EQwL/8R3y5Q * server.ccl.net>
X-Original-From: "Juan  Torras" <joan.torras ~ upc.edu>
Date: Wed, 2 Nov 2016 16:40:31 -0400


Sent to CCL by: "Juan  Torras" [joan.torras|a|upc.edu]

We are pleased to announce the release of PUPIL 3.1.

PUPIL (Program for User Package Interface and Linking), is a software environment that allows users and developers to link quickly and efficiently together multiple software packages in a fully automated multi-scale simulation under the QM/MM-MD approach.

    - Graphic User Interface to build the main simulation inputfile.
    - Simulation Manager to lead the multi-scale simulation between different Calculation Units.
    - Long-range electrostatics based in Ewald-summations.
    - Multiple active zone QM/MM-MD (maz-QM/MM-MD approach)
    - Interface with Amber v10 up to v16
    - Interface with DL_CLASS v1.9 (DL_POLY)
    - Interface with Gaussian03 and 09
    - Interface with deMon2k v4.3.8
    - Interface with NWChem v6.1.1, and v6.3 up to v6.6
    - Interface with Siesta v4.0 (Start/Stop and CycleQM behaviors)
    - Interface with mndo97
    - Interface with MOPAC2016
    - Interface with ORCA 3.0.3
    - 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. Generation of multiple QM regions for testing.

New Features:

   -  Multiple active zone QM/MM-MD implementation (maz-QM/MM-MD approach).
   -  Runtime load-balancing manager among different QM regions in maz-QM/MM-MD approach.
   -  New PUPIL-MOPAC interface.
   -  New PUPIL-ORCA interface.

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

http://pupil.sourceforge.net/


       The PUPIL Team.