biomolecular-modeling.com
Software for Bio-molecular Modeling
http://www.biomolecular-modeling.com/Abalone/index.html
Biomolecular simulations with "Abalone". Biomolecular dynamics simulations of. Proteins, DNA, ligands. Adaptive Temperature Hybrid Monte Carlo. Interaction with quantum programs. Is a general purpose molecular modeling program focused on molecular dynamics of biopolymers. In addition, it can interact with external quantum chemical programs ORCA.
wiki.csi.cuny.edu
Applications Environment - CUNYHPC
http://wiki.csi.cuny.edu/cunyhpc/index.php/Applications_Environment
Using Modules to Run your Applications. Modules, Learning by Example. Example 1, Basic Non-Cray System. Example 2, Less Basic From SALK (Cray System). AMBER (Assisted Model Building with Energy Refinement). Gaussian Scratch File Storage Space. Gaussian PBS Job Submission. Modes of Operation in Mathematica. Selecting Between GUI and Command-Line Mode. Using Mathematica on KARLE. Submitting Batch Jobs to the CUNY ANDY Cluster. Serial Batch Jobs Run with 'qsub' Using a Mathematica Command (Text) File. When ...
novatte.com
HPC Solutions
http://www.novatte.com/solutions/life-sciences
G10 - Scientific HPC Appliance. NLA - Lustre Storage Appliance. BAS - Backup and Archiving Storage. Intel Xeon Phi Programming Training. Manycore Software Porting Services. G10 - Scientific HPC Appliance. G10 Scientific HPC Appliance. To publish more papers. And win the next round of Government funding. Taken from AMBER.org. STMV with numsteps set to 5000. Taken from University of Illinois at Urbana-Champaign. Taken from gromacs.org. Datarhodo and in.gpu.rhodo (steps changed to 5000). CPUs IB / 10GbE.
biomolecular-modeling.com
Credits
http://www.biomolecular-modeling.com/Credits.html
We would like to thank everyone who help as.
sam.pitt.edu
5th Henry Frank Lecture: Joost VandeVondele | Center for Simulation and Modeling
http://www.sam.pitt.edu/fifth-henry-frank-lecture-joost-vandevonde
Skip to primary content. Skip to secondary content. 5th Henry Frank Lecture: Joost VandeVondele. March 9, 2015. Nanoscale Simulations, Wolfgang-Pauli-Strasse 27, ETH Zurich, Switzerland. Exploring Frontiers in Sampling, Large Scale Models and Electron Correlation Using Petascale Computing and CP2K. Monday, March 9, 2015, 4:00 PM. Joost VandeVondele, Urban Borstnik, Jürg Hutter, JCTC 8, 3565 (2012). Mauro Del Ben, Jürg Hutter, and Joost VandeVondele, JCTC 9, 2654 (2013). Http:/ www.cp2k.org/.
xingroup.org
Links | Xin Group @ Virginia Tech
http://www.xingroup.org/links
Skip to main content. Hybrid Materials for Catalysis. Energy Capture and Storage. 1 Chemical Engineering @VT http:/ www.che.vt.edu/. 2 CP2K Open Source Molecular Dynamics http:/ www.cp2k.org/. 2015 Xin Group. 271 Goodwin Hall, 635 Prices Fork Road, Blacksburg, VA 24061.
biomolecular-modeling.com
Molecular modeling software
http://www.biomolecular-modeling.com/Products.html
Molecular modeling with Ascalaph. Is a general purpose molecular modeling software that performs quantum mechanics calculations for initial molecular model development, molecular mechanics. Simulations in the gas or in condensed phase. It can interact with external molecular modeling packages ( MDynaMix. Learn more about Ascalaph. Biomolecular simulations with Abalone. Is designed for macromolecular simulations ( proteins. Learn more about Abalone.
dbcsr.cp2k.org
about [libDBCSR - A sparse matrix library]
https://dbcsr.cp2k.org/about
LibDBCSR - A sparse matrix library. LibDBCSR (or DBCSR for short) is a sparse matrix library designed to efficiently perform sparse matrix matrix multiplication, among other operations. It is MPI and OpenMP parallel, and can exploit accelerators. It is developed as part of CP2K. Where it provides core functionality for linear scaling electronic structure theory. A general overview of the library has been published. A discussion of recent developments, in particular GPU work, has appeared as a chapter.
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