Frederico Henrique Do Carmo Ferreira

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Questions related from Frederico Henrique Do Carmo Ferreira

Z-axis alignment in a protein for z-axis constraints in Amber software?

Good morning, I am running some Steered molecular dynamics in Amber 22 and want to set some restraints in the z-axis so as to imply certain distances from my ligand to its substrate. My goal is...

28 May 2024 7,162 1 View

Analytical frequency calculation error in ORCA 5.0.3, does anyone know how to change the calculation algorithm?

Good afternoon, We have recently started running ORCA calculation in a new machine, however we are consistently getting memory errors in analytical frequency calculations. Our jobs com-prise a...

28 March 2024 8,668 2 View