Name: Raghuram E.
Type: User
Bio: I've completed Ph. D. in polymer science. I've done molecular simulations and used C/Python for pre-/post- processing LAMMPS input/output files.
Location: India
Greetings !
I'm Raghuram, Ph. D. (in Molecular Dynamics, Polymer Science) I use this github account to upload codes that I've written for post-/pre- processing for LAMMPS MD simulation. I've also written quite a lot of codes in general and I upload them here as well. If you want a readme file, please contact me at [email protected] I'll be uploading readme files for all the codes, but they are not my priority at the moment.
acf_chirailty
addsolvent
aqueous_napss_analysis
autocorrelation-of-chiral-order-parameter
binarysurfactantanalysis
blockaverage
bratin
checkhpcequeues
Checks the number of running jobs in various queues in HPCE, IIT M.
chiralcorrelationfunction
Calculate chiral correlation function, which is similar to the H-bond correlation function from the NaPSS analysis
collectpapers
com-vs-time
coordinationnumberdist
counteriondistancedistribution
Calculate the distance distribution between polyelectrolyte and counterions.
counttimeframes
This simple code counts the total number of timeframes in LAMMPS dump file. It can support both trajectory and dihedral files. It works by counting the number of lines with "ITEM: TIMESTEP".
create-beta-ipp
create-ipp-chain
createpolymer
Creates LAMMPS data file for polymers
createtopology.py
createvisuallammpstrj
This program translates the polymer chain to center (0, 0, 0) and moves the solvent molecules to the nearest image. This is useful to create VMD images from periodic simulation box
cylindricalmicelle
datafiletools
General tools to modify LAMMPS data file
dbscan
easy-submit-cluster-jobs
findcondensedions
fixdumpdihedral
Simultaneously read LAMMPS trajectory and dihedral dump files, then fix write errors. Incompletely written timeframes will be ignored and only the timeframes which has entries in both the traj and dihedral file will be saved. The output will be saved in compressed *.xz format. The code requires three args, 1) main, 2) trajectory file name, and 3) dihedral file name.
global-order-parameter
gromacs-soft-core-potential-generator
This C Code generates soft core potential tables for GROMACS, as described in LAMMPS.
heur_cg_simulations
hremd
Modify the ITP files to run HREMD
ipp-helix-analysis
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
Django
The Web framework for perfectionists with deadlines.
Laravel
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
Microsoft
Open source projects and samples from Microsoft.
Google
Google ❤️ Open Source for everyone.
Alibaba
Alibaba Open Source for everyone
D3
Data-Driven Documents codes.
Tencent
China tencent open source team.
