Materials Studio 利用の手引き - 東京工業大学

1 Materials Studio TSUBAME Computing Services, Global Scientific Information and Computing Center2022-04-25 Table of contents31. 52. Materials Studio 83. 234. 435. Univa Grid Engine UGE 52 Materials Studio - 2/52 -2022-04-251. Materials Studio TSUBAME TSUBAME Materials Studio Web BIOIVA Materials TSUBAME3 TSUBAME Web Materials Studio Visualizer Windows OS Linux Mac OS Windows Materials Studio Materials Studio Materials Studio

2 Materials Visualizer Materials Visualizer Materials Studio GUI Materials Studio Forcite MM MD Compass 3 CASTEP Density Functional Theory, DFT / / DMol3 DFT / Amorphous Cell Materials Studio - 3/52 -2022-04-25 Reflex PlusReflex Powder Solve Reflex Powder indexing X-Cell

3 Indexing Indexing Indexing Indexing Indexing Windows Materials Studio Materials Studio Help Materials Studio - 4/52 -2022-04-252. Materials Studio Materials Studio Windows OS Visualizer Windows 7 BIOVIA Materials Studio < > Windows 10 BIOVIA Materials Studio < > Materials Studio Materials Studio File Association Materials Studio OK OK Claim Materials Studo Don t show this window again Welcome to Materials Studio Create a new project Open an existing project

4 Create a new project Open an existing project Materials Studio - 5/52 -2022-04-25 File Exit TSUBAME Materials Studio Windows OS BIOVIA Utilities ( flexlm LMTOOLs) LMTOOLS Server Status Individual Daemon msi Perform Status Enquiry $ lmutil lmstat -S msi -c 27005@lice0,27005@remote,27005@t3ldap1 Materials Studio - 6/52 -2022-04-25 Materials Studio - 7/52 -2022-04-253. Materials Studio Welcome to Materials Studio Create a new project.

5 New Project OK Materials Studio - 8/52 -2022-04-25 File New New Document 3D Atomistic 3D Atomistic 3D Materials Studio - 9/52 -2022-04-25 Project Explorer 3D Atomistic Sketch Atom C C C . 3D Atomistic C-C Esc Materials Studio - 10/52 -2022-04-25 Line View Display Style Display Style Materials Studio - 11/52 -2022-04-25 Ball and stick Materials Studio - 12/52 -2022-04-25 Sketch Atom Oxygen Esc

6 Materials Studio - 13/52 -2022-04-25 Adjust Hydrogen Materials Studio - 14/52 -2022-04-25 Clean Materials Studio - 15/52 -2022-04-25 File Export Materials Studio - 16/52 -2022-04-25 File Save Sketch Ring 6 Member 3D Atomistic 6 Materials Studio - 17/52 -2022-04-25 6.

7 3D Viewer Selection Mode Ctrl+A Materials Studio - 18/52 -2022-04-25 Modify Bond Type Partial Double Bond 6 Materials Studio - 19/52 -2022-04-25 Adjust Hydrogen Materials Studio - 20/52 -2022-04-25 Materials Studio - 21/52 -2022-04-25 Clean . File Save Materials Studio - 22/52 -2022-04-254. 3.

8 Forcite Modules Forcite Calculation Materials Studio - 23/52 -2022-04-25 Setup Task Geometry Optimization COMPASS Energy Forcefield COMPASS Materials Studio - 24/52 -2022-04-25 Job Control Gateway location 1 CPU Run Jobs Explorer Materials Studio - 25/52 -2022-04-25 Job Completed OK Materials Studio - 26/52 AlAs AlAs AlAs F-43m 216 2 Al As fractional (0,0,0) ( , , )

9 Materials Studio File New 3D Atomistic Document Project Explorer 3D Atomistic Document Rename AlAs Materials Studio - 27/52 -2022-04-25 Build Crystals Build Crystal Build Crystal Materials Studio - 28/52 -2022-04-25 Enter group 216 f-43m TAB TAB Lattice Parameters A Build 3D 3D Materials Studio - 29/52 -2022-04-25 Build Add Atoms A dd Atoms Option Coordinate System Fractional Materials Studio - 30/52 -2022-04-25 Atoms Element text Al Add Al Materials Studio - 31/52 -2022-04-25 Element text As a b c Add Materials Studio - 32/52 -2022-04-25 Build Crystals Rebuild Crystal Rebuild Crystal Materials Studio - 33/52 -2022-04-25 Rebuild Ball and Stick View Display Style Ball and stick Materials Studio - 34/52 -2022-04-25 Build Symmetry Primitive Cell

10 Materials Studio - 35/52 -2022-04-25 CASTEP CASTEP Modules CASTEP Calculation CASTEP Calculation Task Geometry Optimization Quality Fine Materials Studio - 36/52 -2022-04-25 Task More CASTEPG eometry Optimization Optimize cell CASTEP Calculation Properties Properties Band structure Density of states Materials Studio - 37/52 -2022-04-25 Files TSUBAME UGE Analysis DOS 3D Atomistic Module CASTEP Analysis CASTEP Analysis Band structure View Materials Studio - 38/52 -2022-04-25 AlAs Materials Studio - 39/52 -2022-04-25 Module CASTEP Analysis CASTEP Analysis Density of states More Materials Studio