Hi,
this looks certainly interesting but from this email and the front page at sourceforge it is a bit unclear what exactly this code does. You say it is multi-scaling. In what sense? I spot there two MD codes and a few semiempirical/QM/etc codes. So I suspect you can do QM/MM type of calculations. What would be the advantage of your solution over existing ones? Are you primarily addressing developers?
Many thanks,
Hannes.
________________________________________
From: Joan Torras [joan.torras.upc.edu]
Sent: 08 December 2014 23:36
To: amber.ambermd.org
Subject: [AMBER] Software announcement: Release of PUPIL 3.0
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.
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