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Foss : Avogadro - English

Outline: How to configure Avogadro Show Intermolecular hydrogen bonding Show Intramolecular hydrogen bonding Measure length of hydrogen bonds Show Force display type in water molecul..

Foss : Avogadro - English

Outline: Proton transfer in compounds by changing pH values Load crystal structures from Crystal library Explain about Miller indices and planes Show various Miller planes in crystal sy..

Foss : Avogadro - English

Outline: Define stereoisomerism Define conformational isomerism Show conformations of 1,2-dichloroethane Show conformations of cyclohexane Define geometrical isomerism Demonstrate geom..

Foss : Avogadro - English

Outline: * Prepare input files for computational chemistry programmes such as: GAMESS, Gaussian, MOPAC, NWChem etc. * View Molecular orbitals and calculated IR spectrum using output..

Foss : BASH - English

Outline: Introduction to BASH Shell Scripting The bash shell Bash Shell Script

Foss : BASH - English

Outline: Basics of Shell Scripting System variables User defined variables Accepting user input via keyboard

Foss : BASH - English

Outline: Command Line arguments and quoting Command Line arguments Single quote Double quote Backslash

Foss : BASH - English

Outline: Globbing and export statements Globbing The export statement

Foss : BASH - English

Outline: Array Operations in BASH Declaring an Array and Assigning values Initializing an Array during declaration To find length of Bash Array and length of nth element ..

Foss : BASH - English

Outline: More on Arrays Extraction of Array elements Search and replace in an Array element To Add an element to an Array To remove an Element from an Array Shell..

Foss : BASH - English

Outline: Conditional execution Test Syntax of test if...then Bash script example for if...then if...then...else...if if-else with a password program

Foss : BASH - English

Outline: More on If loops Nested if Nested if with flowgraph Nested If-else with Name and Password verification program Multilevel if-then-else Multilevel if-then..

Foss : BASH - English

Outline: Logical Operations Logical AND syntax Logical AND workflow Logical OR Logical OR workflow Logical OR and AND with string comparison program Logical ..

Foss : BASH - English

Outline: Bash comparison- Arithmetic comparison Arithmetic comparison -eq(equal to) -ne(not equal to) Demonstration of -eq and -ne with a word count program(Used: `wc ..

Foss : BASH - English

Outline: String and File Attributes comparison in BASH String comparison String comparison using == operator String comparison using != operator Simple program of us..

Foss : BASH - English

Outline: Conditional Loops The for loop statement for loop with three expression syntax for loop with sequence/range syntax flow of for loop program The while loo..

Foss : BASH - English

Outline: More on Loops A loop within a loop Outer for loop Nested for loop Inner for loop Syntax of nested for loop Finding files in the directories using ne..

Foss : BASH - English

Outline: Case statement in BASH Importance of case statement Syntax of case(With both single and multiple options) Work-flow of case statement Creating menus using cas..

Foss : BASH - English

Outline: Using File Descriptors Introduction on fd Assign the file descriptor (fd) to file for output(exec fd > filename) Explained using an example of 'date'..

Foss : BASH - English

Outline: Basics of functions Writing your first shell function Displaying functions Writing functions Function defintion Calling functions Workflow of functi..