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