We are pleased to announce the release of PUPIL 4.0.
PUPIL (Program for User Package Interface and Linking), is a software
package 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.
- New easier installation through the CMake tool.
- Graphic User Interface to build the main simulation inputfile.
- Simulation Manager to lead the multi-scale simulation between
different Calculation Units (either MD or QM engines).
- Long-range electrostatics based in Ewald-summations.
- Multiple active zone QM/MM-MD (maz-QM/MM-MD approach).
- Interface with Amber v10 up to v22.
- Interface with DL_CLASS v1.10 (DL_POLY).
- Interface with Gaussian.
- Interface with deMon2k v6.1.1.
- Interface with NWChem v7.0.2.
- Interface with Siesta v4.1.5 (Start/Stop and CycleQM behaviors).
- Interface with MOPAC2016.
- Interface with ORCA 5.0.3.
- stubMD. Stub program as an example of new interface creation and basic
PUPIL testing, playing a bogus Molecular Dynamics Calculation Unit role.
- stubQM. Stub program as an example of new interface creation and basic
PUPIL testing, playing a bogus Cycle Quantum Mechanics Calculation Unit
role.
- stubDI. Stub program as an example of new interface creation and basic
PUPIL testing, playing a bogus external Domain Identifier Calculation Unit
role. Generation of multiple QM regions for testing.
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 Thu Aug 04 2022 - 13:38:04 PDT
