Universidad Complutense de Madrid

Amrita Goswami

Advanced
@amritagos

I'm a postdoc at Universidad Complutense de Madrid. Working on - biomolecular simulations - structure determination, ice nucleation - hobby projects

structureFactorFreud. Simple Python codes for calculating the structure factor (and 3-D RDF) from lammps trajectory files, using the package freud

9

transport-prop. Transport property calculations from molecular simulations.

7

solvis. Various ways to analyze and visualize solvation shells, and atomic systems. Meant primarily for analyzing the outputs produced by LAMMPS, but would work with most things compatible with ASE.

2

CV. A short curriculum vitae

1

Continous_Distillation-UOP_IITK. TA Notes

1

james. A small C++ library to create Network objects (from graph_lib) using System objects. Can find ion pairs and create hydrogen bonds.

1

lammps_neb_example. A small example for a nudged-elastic band in LAMMPS, with the initial files created in ASE

1

umbrella_sampling_lammps. An attempt to use umbrella sampling with LAMMPS

1

electrolyte_workflow. Python

1
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