Contribution to Transport property calculations and Extend interoperability Project

[SHASHANK GAUTAM]

Hello,

I am Shashank Gautam, currently pursuing my BE in EEE and MSc in Physics, with Minor in Computation and Intelligence. I am interested in the 2nd Project Extend interoperability and 4th Project as have studied Diffusion and Conductivity as part of our curriculum in:-

(1) Electromagnetic Theory- I and 2, (Green-Kubo Mthods)

(2) Statistical Mechanics, (Nernst-Einstein)

(3) Molecular & Particle Physics 

along with modelling in courses like:-

(1) Mathematical Modelling of Physics and 

(2) Computational Physics 

where we modelled various equations and scientific methods in Python and Matlab along with physical verifications in Advanced Physics Lab. 

Other than these have been learning Python Based Modelling, Programming and as part of Minor degree.

I would like to explore the project as it fits my field of interest and academia, Looking forward to connect for same.

Thanking You 

Shashank Gautam

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[Oliver Beckstein]

Hi Shashank,

welcome to MDAnalysis!

MDAnalysis is a Python package for the analysis of computer simulations of systems at the atomic scale. We have a few introductory videos that can give you an idea of what problems MDAnalysis is solving https://www.mdanalysis.org/pages/learning_MDAnalysis/#introductory . 

The best way to get started is to get your hands dirty following the MDAnalysis User Guide:

https://userguide.mdanalysis.org/stable/index.html

I would suggest starting with installing the MDAnalysis package (see https://userguide.mdanalysis.org/stable/installation.html) and going through the Quick Start Guide (https://userguide.mdanalysis.org/stable/examples/quickstart.html). Other sections of the User Guide go in much more details about the different capabilities of MDAnalysis.

Once you are a bit familiar with the MDAnalysis package, you can look at the sections of the User Guide explaining how to contribute:

https://userguide.mdanalysis.org/stable/contributing.html

There are detailed explanations on how to setup a developer environment (https://userguide.mdanalysis.org/stable/contributing_code.html) and how to contribute to the MDAnalysis codebase. This is a great starting point to start contributing to MDAnalysis and trying to solve some of the open issues.

Our blog post https://www.mdanalysis.org/2023/02/22/gsoc2023/ is the starting point for all GSoC 2023 things and we have a FAQ https://github.com/MDAnalysis/mdanalysis/wiki/GSoC-FAQ

On Feb 24, 2023, at 11:21 AM, SHASHANK GAUTAM <f202...@hyderabad.bits-pilani.ac.in> wrote:

Hello,

I am Shashank Gautam, currently pursuing my BE in EEE and MSc in Physics, with Minor in Computation and Intelligence. I am interested in the 2nd Project Extend interoperability

For project (2) you should have some experience with the other libraries that you write the interoperability layer for.

and 4th Project as have studied Diffusion and Conductivity as part of our curriculum in:-

I’d recommend playing with the existing diffusion code and learning about writing analysis tools (using AnalysisBase).

Best wishes,

Oliver

(1) Electromagnetic Theory- I and 2, (Green-Kubo Mthods)

(2) Statistical Mechanics, (Nernst-Einstein)

(3) Molecular & Particle Physics 

along with modelling in courses like:-

(1) Mathematical Modelling of Physics and 

(2) Computational Physics 

where we modelled various equations and scientific methods in Python and Matlab along with physical verifications in Advanced Physics Lab. 

Other than these have been learning Python Based Modelling, Programming and as part of Minor degree.

I would like to explore the project as it fits my field of interest and academia, Looking forward to connect for same.

Thanking You 

Shashank Gautam

The information contained in this electronic communication is intended solely for the individual(s) or entity to which it is addressed. It may contain proprietary, confidential and/or legally privileged information. Any review, retransmission, dissemination, printing, copying or other use of, or taking any action in reliance on the contents of this information by person(s) or entities other than the intended recipient is strictly prohibited and may be unlawful. If you have received this communication in error, please notify us by responding to this email or telephone and immediately and permanently delete all copies of this message and any attachments from your system(s). The contents of this message do not necessarily represent the views or policies of BITS Pilani.

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GSoC 2023: Read https://www.mdanalysis.org/2023/02/22/gsoc2023/
Our FAQ: https://github.com/MDAnalysis/mdanalysis/wiki/GSoC-FAQ
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