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Matter Modeling
Hemanth Haridas's user avatar
Hemanth Haridas's user avatar
Hemanth Haridas's user avatar
Hemanth Haridas
  • Member for 1 year, 11 months
  • Last seen this week
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About

This account is no longer active. If you have questions regarding the following topics you can contact me via email (which is available in my personal website).

My areas of expertise are: Molecular Dynamics, FF parametrization, General Python and C++ Programming and a fair bit of ab-initio calculations.

I have left my questions and answers undeleted to give you an idea of my areas of interest and expertise.

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Top posts
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10
Compute polarizability after each step of relaxed scan in Gaussian 16
May 25, 2023
answer
8
Can AMBER be used for a molecular dynamics simulation of a Diels-Alder reaction?
Apr 19, 2023
answer
8
Duplicate structure in PDB format?
Apr 25, 2023
question
8
Different results from MP2 calculations on same geometry in ORCA
Apr 18
question
7
Reading DCD files using Python without using third party packages?
Mar 31, 2023
question
7
Is there a way to automate generation of figures from Avogadro?
Aug 2, 2023
answer
7
Unwrapping particle coordinates in MD simulations to remove effects of periodic boundary condition
Apr 27, 2023
answer
7
What factors could cause a calculation to run successfully on a laptop but encounter issues on an HPC system?
Jul 21, 2023
answer
7
Effect of temperature on Forcefield parameters in classical molecular dynamics simulations
Jul 28, 2023
answer
6
Scanning two bond lengths G-16
May 9, 2023
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12
Why does Python ignore type hints?
9
How appropriate is it to post a tweet saying that I am looking for postdoc positions?
7
Can Electron Repulsion Integrals be negative?
6
basic Hartee-Fock program to compute the total energies and some properties of a molecule