Skip to main content
4 votes

Check for steric clashes before doing minimization

Using Tcl scripting in VMD noh and exwithin 0.5 of noh exwithin is basically the within ...
Vasista's user avatar
  • 1,341
1 vote
Accepted

How to calculate height of the center of the H2 molecule from surface via ASE?

Here is simple template which print Z-distance between centre of $\ce{H_2}$ molecule and nearest $\ce{Pt}$ atom. Feel free to edit and plot. ...
Pranav kumar's user avatar
  • 4,268

Only top scored, non community-wiki answers of a minimum length are eligible