GET LIG[AND] & TAR[GET] MOLECULES:
Get a thermodynamically enriched decomposition of conformational space
into metastable areas called
Eigenconformations, which are weighted
by local thermodynamical properties.
Eigenconformations serve as input for comparison, docking and QSAR
of molecules using the GLAT program package.
GET GLAT,
a program package for efficient thermodynamical simulation and analysis of
molecules on heterogenous high performance computer platforms using
Global
Local Adaptive Thermodynamics
. GLAT performs Hybrid Monte
Carlo simulations
for molecules parameterized by the MMFF force field. Uncoupling
of Markov
Chains on different simulation levels allows coarse to fine
tuning of different
parallization strategies using MPI and OpenMP. The program is
running on CPU-Cluster, Intel Xeon Phi (7100 and 7200 series) and GPU .
GET CONTACT
GET PUBLICATIONS [Cordes]
Actual Activities:
Former Activities:
Research Center for Many-core HPC at Zuse Institut Berlin
GETLIG & TAR is industry partner in the Research Center for
Many-core High-Performance Computing at Zuse Institut Berlin,
which aims on enhancing selected workloads with impact on the
HPC community to improve performance
and scalability on many-core processor technologies and platform
architectures.
ENHANCE
GETLIG & TAR was industry partner in the BMBF funded ENHANCE project,
which aimed on a better integration and simplified usage of heterogeneous
computing resources within current and upcoming computing systems.
MoSGrid
GETLIG & TAR was industry partner in the BMBF funded MoSGrid project,
which focused on the configuration and provision of Grid services
for molecular simulations.
Technology
GLAT samples an ensemble of metastable states in parallel.
The calculation of interactions concerning the explicitly modeled water is
distributed on accelerators (Xeon Phi, GPU). The result is an ensemble
of conformational distributions within all metastable states discovered by GLAT.
Downloads
The help section is under construction.
To have real benifit of this site you have to enable webgl in
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The site works best with Firefox and Chrome.
If webgl is not enabled, try the following:
A short tutorial:
Use the GET button to load molecules from the PDB, PubChem or
GL%T server. In case of PDB you need the entry number.
For PubChem and GL&T server the syntax is a little
different, namely Letter{query}, to allow differen queries to the
server.
-
PubChem
-
Give a C (default) for search of PubChem-id and with the brackes
-
GL&T
Impressum (Terms of Use)
Verantwortlich für den Inhalt (§ 10 Abs. 3 MDStV) ist
Dr. Frank Cordes
Bachstelzenstr. 33A, 14612 Falkensee
cordes(@)getlig.com
URL: www.getlig.com,
(GETLIG&TAR (GL&T)),
This website is based on developments of 3Dmol.js and incorporates code from GLmol, Three.js, and jQuery. The code is
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(
https://github.com/dkoes/3Dmol.js)
You can embed molecular models in Web pages without using Java or plugins.
The editor is based on Javascript Code developed by Earley, C.W. and published as: CH5M3D: an HTML5 program for creating 3D molecular
structures. J Cheminform 5, 46 (2013).
https://doi.org/10.1186/1758-2946-5-46
The editor tool is usable under GNU General Public License version 3.0.
The authors of the getlig.com site would like to express their regard for the development of these very helpful tools.
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