Modules / Lectures
Module NameDownloadDescriptionDownload Size
Module 1:Introductory ProgrammingChapter 1 :Introduction to Computational ChemistryChapter 1 :Introduction to Computational Chemistry53 kb
Module 1:Introductory ProgrammingChapter 2 : Elements of computer programming-IChapter 2 : Elements of computer programming-I238 kb
Module 1:Introductory ProgrammingChapter 3 : Elements of computer programming IIChapter 3 : Elements of computer programming II139 kb
Module 1:Introductory ProgrammingChapter 4 :Numerical MethodsChapter 4 :Numerical Methods199 kb
Module 1:Introductory ProgrammingChapter 5 :MatricesChapter 5 :Matrices176 kb
Module 1:Introductory ProgrammingChapter 6 : Numerical Integration And Differential EquationsChapter 6 : Numerical Integration And Differential Equations111 kb
Module 1:Introductory ProgrammingChapter 7 : Roots of equations, Random numbers and Integral transformsChapter 7 : Roots of equations, Random numbers and Integral transforms207 kb
Module 1:Introductory ProgrammingChapter 8 :Some Useful Public domain SoftwaresChapter 8 :Some Useful Public domain Softwares511 kb
Module 1:Introductory ProgrammingChapter 9 : Fourier Transforms and Plotting SoftwaresChapter 9 : Fourier Transforms and Plotting Softwares878 kb
Module 1:Introductory ProgrammingChapter 10 : Ab initio methods I (Hartree-Fock Methods)Chapter 10 : Ab initio methods I (Hartree-Fock Methods)135 kb
Module 2:Ab inito methods and applicationsChapter 11 :Post-Hartree Fock Methods - IChapter 11 :Post-Hartree Fock Methods - I89 kb
Module 2:Ab inito methods and applicationsChapter 12 :Post-Hartree Fock Methods - IIChapter 12 :Post-Hartree Fock Methods - II56 kb
Module 2:Ab inito methods and applicationsChapter 13 :Post-Hartree Fock Methods - IIIChapter 13 :Post-Hartree Fock Methods - III39 kb
Module 2:Ab inito methods and applicationsChapter 14 :Non-variational methods - IChapter 14 :Non-variational methods - I42 kb
Module 2:Ab inito methods and applicationsChapter 15 :Non-variational methods - IIChapter 15 :Non-variational methods - II91 kb
Module 2:Ab inito methods and applicationsChapter 16 :Density Functional Theory - IChapter 16 :Density Functional Theory - I84 kb
Module 2:Ab inito methods and applicationsChapter 17 :Density Functional Theory - IIChapter 17 :Density Functional Theory - II93 kb
Module 2:Ab inito methods and applicationsChapter 18 :Computational Chemistry: What and Why?Chapter 18 :Computational Chemistry: What and Why?375 kb
Module 2:Ab inito methods and applicationsChapter 19 :Hartree-Fock Theory and Geometry OptimizationChapter 19 :Hartree-Fock Theory and Geometry Optimization486 kb
Module 2:Ab inito methods and applicationsChapter 20 :Post Hartree-Fock Theory and Property CalculationChapter 20 :Post Hartree-Fock Theory and Property Calculation213 kb
Module 2:Ab inito methods and applicationsChapter 21 :Density Functional Theory and Property CalculationChapter 21 :Density Functional Theory and Property Calculation152 kb
Module 2:Ab inito methods and applicationsChapter 22 :Visualization: Making INPUT File and Processing of Output ResultsChapter 22 :Visualization: Making INPUT File and Processing of Output Results1979 kb
Module 2:Ab inito methods and applicationsChapter 23 :Computing Spin Dependent propertiesChapter 23 :Computing Spin Dependent properties63 kb
Module 2:Ab inito methods and applicationsChapter 24:Quantum Monte-Carlo MethodsChapter 24:Quantum Monte-Carlo Methods79 kb
Module 2:Ab inito methods and applicationsChapter 25:Hessian Calculations and Simulation of IR SpectraChapter 25:Hessian Calculations and Simulation of IR Spectra368 kb
Module 3:Classical Molecular DynamicsChapter 26 :Molecular Dynamic SimulationsChapter 26 :Molecular Dynamic Simulations134 kb
Module 3:Classical Molecular DynamicsChapter 27 :A Sample Molecular Dynamics ProgramChapter 27 :A Sample Molecular Dynamics Program258 kb
Module 3:Classical Molecular Dynamicschapter27-A-computer-programchapter27-computer-program116 kb
Module 3:Classical Molecular Dynamicschapter27-B-Data filechapter-27-Data file12 kb
Module 3:Classical Molecular DynamicsChapter 28 :Monte Carlo SimulationsChapter 28 :Monte Carlo Simulations128 kb
Module 3:Classical Molecular DynamicsChapter 29 :An Example of Monte-Carlo Simulations: The Langevin DynamicsChapter 29 :An Example of Monte-Carlo Simulations: The Langevin Dynamics161 kb
Module 3:Classical Molecular DynamicsChapter 30 :Viscocity Of Polymeric Liquids Through Monte-carlo SimulationsChapter 30 :Viscocity Of Polymeric Liquids Through Monte-carlo Simulations479 kb
Module 4:Classical Molecular Dynamics using GromacsChapter 31:Installation of Gromacs,packmole,VMD and ChemiraChapter 31:Installation of Gromacs,packmole,VMD and Chemira672 kb
Module 4:Classical Molecular Dynamics using GromacsChapter 32:Computations of Radial Distributions Functions PMFs and Diffusion ConstantsChapter 32:Computations of Radial Distributions Functions PMFs and Diffusion Constants114 kb
Module 4:Classical Molecular Dynamics using GromacsChapter 33 :Molecular dynamics simulation of waterChapter 33 :Molecular dynamics simulation of water69 kb
Module 4:Classical Molecular Dynamics using GromacsChapter 34 :Molecular Dynamics simulation of single ion pair in pure waterChapter 34 :Molecular Dynamics simulation of single ion pair in pure water94 kb
Module 4:Classical Molecular Dynamics using GromacsChapter 35 :The formation of topology file of a moleculeChapter 35 :The formation of topology file of a molecule116 kb
Module 4:Classical Molecular Dynamics using GromacsChapter 36:Generation of Topology files of a Protein Chain and Simulations of a DipeptideChapter 36:Generation of Topology files of a Protein Chain and Simulations of a Dipeptide238 kb
Module NameDownloadDescriptionDownload Size
Module 1:Introductory Programmingchapter2-problemschapter2-problems33 kb
Module 1:Introductory Programmingchapter3-Problmeschapter3-Problmes23 kb
Module 1:Introductory Programmingchapter4-Problmeschapter4-Problmes40 kb
Module 1:Introductory Programmingchapter5-Problmeschapter4-Problmes16 kb
Module 1:Introductory Programmingchapter6-Problmeschapter6-Problmes29 kb
Module 1:Introductory Programmingchapter7-Problmeschapter7-Problmes61 kb
Module 1:Introductory Programmingchapter8-Problmeschapter8-Problmes79 kb
Module 1:Introductory Programmingchapter9-Exerciseschapter9-Exercises16 kb
Module 2:Ab inito methods and applicationsChapter11-problemsChapter11-problems61 kb
Module 2:Ab inito methods and applicationsChapter12-problemsChapter11-problems65 kb
Module 2:Ab inito methods and applicationsChapter13-problemsChapter13-problems15 kb
Module 2:Ab inito methods and applicationsChapter14-problemsChapter14-problems15 kb
Module 2:Ab inito methods and applicationsChapter15-problemsChapter15-problems15 kb
Module 2:Ab inito methods and applicationsChapter16-problemsChapter16-problems20 kb
Module 2:Ab inito methods and applicationsChapter17-problemsChapter17-problems15 kb
Module 2:Ab inito methods and applicationsChapter23-problemsChapter23-problems15 kb
Module 2:Ab inito methods and applicationsChapter24-problemsChapter24-problems32 kb
Module 3:Classical Molecular DynamicsChapter26-problemsChapter26-problems16 kb
Module 3:Classical Molecular DynamicsChapter27-problemsChapter27-problems16 kb
Module 3:Classical Molecular DynamicsChapter28-problemsChapter28-problems21 kb
Module 3:Classical Molecular DynamicsChapter29-problemsChapter29-problems16 kb
Module 3:Classical Molecular DynamicsChapter30-problemsChapter30-problems21 kb
Module 4:Classical Molecular Dynamics using GromacsChapter31-ExercisesChapter31-Exercises25 kb
Module 4:Classical Molecular Dynamics using GromacsChapter32-ExercisesChapter32-Exercises25 kb
Module 4:Classical Molecular Dynamics using GromacsChapter33-ExercisesChapter33-Exercises25 kb
Module 4:Classical Molecular Dynamics using GromacsChapter34-ExercisesChapter34-Exercises25 kb
Module 4:Classical Molecular Dynamics using GromacsChapter35-ExercisesChapter35-Exercises25 kb
Module 4:Classical Molecular Dynamics using GromacsChapter36-ExercisesChapter36-Exercises.pdf26 kb
Module NameDownloadDescriptionDownload Size
Module 1:Introductory ProgrammingSelf EvaluationSelf Evaluation51 kb