Very interesting series on the top 10 algorithms with the greatest influence on the development and practice of science and engineering in the 20th century. Metropolis Algorithm for Monte Carlo...

Gromacs trr file Files with the trr file extension contain the trajectory of a simulation. In this file all the coordinates, velocities, forces and energies are printed as you told GROMACS in your...

Basis Compare two folders, 比較兩個目錄內檔案的差異，列出所有差異處 diff -bur folder1/ folder2/ 比較兩個目錄內檔案的差異，只列出有差異的檔案名稱 diff -qr folder1/ folder2/ diff -qr folder1/ folder2/ | sort Handle files with patterns Rem...

Convert g96 to xyz gmx editconf -f input.g96 -o output.gro obabel input.gro -O output.xyz

SPACK Showing installed version of a package spack find [option] <package name> $ spack find -v gromacs load package spack load <package name> Compiler spack find -p gcc -- linux-ub...

Basis sets and pseudopotentials Which basis sets and/or pseudopotentials should I use? When in doubt, always use the DZVP-MOLOPT-GTH basis set and the GTH-PBE pseudopotential. use OT for non-m...

Git Create a Branch List all your branches: $ git branch -a Create a New Branch git checkout -b new-branch-name Or, checkout the branch you want to use: $ git checkout <feature_branch> ...

Unwrap atom coordinates To calculate diffusion coefficient from the mean-square-displacement, we need to unwrap the atom coordinates. https://atomsk.univ-lille.fr/doc/en/mode_unwrap.html Ref: A...

Basic Concepts Contact Angle Pore Size Distribution fdsfdsfds fdsfdsfds fdsfdsf \ nnnnnnnn nnnnnn aaaaa fdsfdsfds fdsfds Ref: Quick start guide MDAnalysis Examples

Show current origin git remote -v Remove your current, expired, remote URL: git remote remove origin Github token Using an Access Token for the first time Follow the instructions on Github to C...