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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
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4 votes
Accepted

Check for steric clashes before doing minimization

MolProbity That programs use the Clashscore to account for the number of pairs of atoms in the model that are unusually close to each other. It is expressed as the number or such clashes per thousand ...
Camps's user avatar
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3 votes

What major advances in theoretical and computational chemistry have been made in recent decades?

The Rise of Teraflop scale Supercomputing (One Trillion operations per second) in 1997 with advent of Intel' ASCI Red spearheaded high speed developments of engineered physics models. As companies ...
LazyReader's user avatar
3 votes

What major advances in theoretical and computational chemistry have been made in recent decades?

One big step forward is training machine learning algorithms on the output of DFT calculations, given appropriately rich feature vectors that are insensitive to atom ordering (i.e. that work even ...
Luke Hutchison's user avatar
11 votes

What major advances in theoretical and computational chemistry have been made in recent decades?

The GW miracle Intro: What sets GW developments apart from others? This is a great question! The top answer to "What are some recent developments in density functional theory?" mentioned ...
Nike Dattani - No Free Time's user avatar
4 votes

Tool for plotting spin texture

In addition to what Tyler suggested, the open source ParaView can also create such plots. The learning curve is somewhat steep, but as a 3D visualization software it's very powerful and IMHO worths ...
Neinstein's user avatar
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