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J-OCTANews ?August, 2016 JSOL
Multi-scale simulation software
Latest version of J-OCTA.
JSOL Corporation has released the latest version of J-OCTA, v3.1, in July 2017.
In v3.1, various new features and enhancements, such as new force field definitions and a force field optimizing functionality, have been added. The usability of the interface has been remarkably improved, an interface access to the job management system has been added, and the platform has been enhanced. Now users can confirm the job execution status and the job queue from J-OCTA.
Please try and explore the powerful and user-friendly J-OCTA v3.1 which includes further enhancement on its modeling feature.
What's new on J-OCTA v3.1
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- Added new force field - OPLS-AA and L-OPLS
The latest, 2016 version, parameter for OPLS-AA force field is now available on the J-OCTA v3.1. OPLS-AA is based on AMBER force field, with modifications, primarily on the dihedral and the unbound potential. The molecular type determines the atomic species, resulting in defining numerous atomic species. L-OPLS force field tuned to support the macromolecule is also available.
OPLS : Optimized Potentials for Liquid Simulations. AA = All Atom.
- Added the force field parameter optimization
The force field parameter (bond, angle, torsion) adjustment functionality has been enhanced. A force parameter optimization functionality referring to the quantum chemical calculation to quickly obtain the optimized parameter has been added.
For details of this new functionality, see [Notable Function].
- Added carbon nanotube support (modeling functionality, for MD calculation)
The support for generating carbon nanotube structures by defining chiral exponent has been added. The support for a crystal model built by defining the crystal face has also been added. The functionality to easily build graphene sheet models, containing connections and filler models, was enhanced.
- Added Concentration distribution support(for MD and SCF calculations)
User-defined concentration distribution contour supports the combination of multiple geometries (cuboid, sphere, cylinder). It can be used for molecular dynamics (MD) and Self Consistent Field (SCF) calculations as an input.
- Enhanced FEM co-operating function
The concentration distribution obtained from MD or SCF can be exported as voxel meshes for FEM co-operation (LS-DYNA). The export function also supports STL format (surface mesh) and NASTRAN bulk format (tetra mesh).
- Added interface to access job management system
Users can input jobs in the job management system (PBS Pro, Torque ...) from J-OCTA. A list of the jobs input via J-OCTA, along with their execution status and result, will be available on the interface.
Other minor new features and improvements have been included in J-OCTA V3.1. For details, please contact us.
intro image J-OCTA uses OCTA which was developed through industry-university cooperative project in Japan. For more information about OCTA : http://octa.jp/
Notable Function
Optimize the force field parameters

Added a force parameter optimization functionality referring to the quantum chemical calculation. This functionality adjusts and optimizes the force field parameters (bond, angle, and torsion). The optimized parameters allow accurate simulation of molecular dynamics with regard to the energy potential to be consistent with the quantum chemical calculation result.

- Optimize the bond and angle parameters
Added the functionality to auto-set the optimized force field parameter for all/or some bonds and/or angles included in the monomer.
- Optimize the torsion parameter
Added the functionality to optimize a torsion type which specified the user. When the quantum chemical calculation uses GaussianTM function to refer, the available option optimizes the structure except for the torsion and concurrently obtains the potential curve.
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LAMMPS Workshop and Symposium 2017
  August 1st - 3rd, 2017 at Albuquerque, NM, USA at the University of New Mexico.
J-OCTA development staff will display posters and join the workshop as well as the symposium.
We look forward to seeing you at the workshop, the symposium, and the poster exhibition section.
Digimat Users' Meeting 2017
  October 4th - 6th, 2017 at Hotel Melia, Berlin, Germany
Host: e-Xstream, MSC Software Company
J-OCTA will participate as a sponsor. Please visit our booth.
2017 AIChE Annual Meeting
  October 29th - November 3rd, 2017 at Minneapolis Convention Center, Minneapolis, MN, USA.
J-OCTA has a booth in the exhibition hall. Come and see the latest J-OCTA.
J-OCTA User Conference 2017
  November 21st, 2017 at Tokyo Conference Center, Shinagawa, Tokyo, Japan.
J-OCTA users will join and share the latest technical information regarding molecule simulation and J-OCTA.
J-OCTA Website
Please forward this information to the person who will be interested in simulation system for polymer and J-OCTA.

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