[AMBER] Software announcement: Release of PUPIL 3.1

From: Joan Torras <joan.torras.upc.edu>
Date: Wed, 2 Nov 2016 21:33:54 +0100

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
    - 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:


        The PUPIL Team.

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Received on Wed Nov 02 2016 - 14:00:02 PDT
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