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I read it as they are using a molecular dynamics package to define a function (potential energy of the protein structure) and are using gradient descent to (slo
by electricslpnsld 8y ago
I read it as they are using a molecular dynamics package to define a function (potential energy of the protein structure) and are using gradient descent to (slowly) reach stable extrema (static configurations of the protein).
- natechols 8y agoThat makes more sense, but the energy function isn't really a feature of molecular dynamics, anything that does molecular optimization or modeling will have this information built in.
- deleted 8y ago[deleted]