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3 votes
Accepted

Average value of lattice parameters from cell trajectory

This python code should work. It will print the average lattice parameters from the file Si.cel. ...
Abdul Muhaymin -Free Palestine's user avatar
2 votes
Accepted

How to use ASE to combine several MD trajectories into 1 trajectory

You can combine trajectories simply by: ...
Shaun Han's user avatar
  • 1,930
2 votes

Relation between force constant of the bonded parameters, time constant and the dynamics of the system

This question is quite broad and I can only give you some examples from the literature. If you want an example of how different treatment of force constants can affect system properties, you can have ...
Bdrs's user avatar
  • 271
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
  • 4,278
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

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