We have released J-OCTA V1.6SP2 in Oct, 2012.
In J-OCTA V1.6SP2, the following functions have been improved.

Download : J-OCTA User's Site

Platform Functions

• Conversion function between LAMMPS or GROMACS formatted data and COGNAC formatted data has been added on Platform. (Click [Menu]-[File]-[Convert])
• The new function that mol/pdb formatted file is converted to COGNAC formatted file has been added.
• J-OCTA Version 1.6 SP2 is now able to support text UDF of 2GB or greater. For the mainly-used binary UDF, the same size is already supported in Version 1.6 SP1.
• You can open UDF/BDF file by dropping it on J-OCTA icon or J-OCTA screen.

COGNAC modeler (Monomer modeler)

• Same chemical structures of a monomer model can be named as a same coarse-grained group.
• You can turn on/off the electrostatic interaction in the MM dialog.

COGNAC modeler (Polymer modeler)

• Even if coarse-grained particles don't have bonds, non-bonding coarse-grained table potentials can be created.
• Division method for two of the coarse-grained table potential, angle and torsion, is changed from θ equal-angular-division to cos(θ) equal-division.
• You can turn on/off the electrostatic interaction in the MM dialog.
• You can adjust the excess charge in the charge adjustment dialog before MM.
• MD calculation by VSOP has been supported in MD dialog. Also, the electrostatic interaction can be turned on/off.
• It takes much less time to start the coarse-grained potential dialog (BAT, LJ) when working on large number of coarse-grained potentials.
• The following parameters have been added in the amorphous structure creation function.
  - For initial relaxation: temperature and interval of scale temperature.
  - For relaxation: pressure and temperature.

COGNAC modeler (Coarse-grained non-bonding modeler)

• You can follow the process of repeated computations of the coarse-grained non-bonding potential estimation.
• You can adjust the energy level at cut-off distance as zero in MD calculation tab. For father distance, energy is always set zero.

COGNAC modeler (Chemical reaction modeler)

• We reduce the memory used for the work of input-file generation. This is effective to reduce the memory consumed when the number of post-reaction monomer generation pattern is large.
• A shortage of post-reaction monomer generation pattern when a reaction point reacts to multiple reaction points has been fixed.
• A shortage of force field parameters of post-reaction angle and torsion caused by dependence on pre-reaction ring structure has been fixed.
• The problem that reaction conditions are not written when only one kind of reaction point is set has been fixed.

J-OCTA English Version

• he contents and manuals of example database are translated into English.

VSOP (V 1.4 SP2)

• Physical quantities (stress, density and orientation parameter) in the partial regions can be computed.
• A function to stop the rotational moment at fixed intervals in the overall system has been added.
• Reaction calculation is improved.
  - Reaction probability of less than 1% is supported.
  - The problem that reaction incidence rate is low has been fixed.

Download : J-OCTA User's Site

Engineering Technology Division
JSOL Corporation
E-mail : hg-cae-info@s1.jsol.co.jp

• Product Site : Integrated Simulation System for Soft Mterials J-OCTA