Questions tagged [schrodinger-software]
For questions about employing multiple Schrödinger programs through Maestro. The individual programs (e.g. Jaguar, Quantum Espresso) should be tagged separately.
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Exporting IFD output to poseviewer file
I have an output from induced fit docking (IFD) in Maestro.
I want to calculate the MM-GBSA for the output obtained from IFD in Maestro (Schrodinger) for which poseviewer file (.pv.maegz) is required.
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Vibrational frequency analysis for NEB result through Maestro
I have ran a Nudged Elastic Band (NEB) calculation using QuantumEspresso through Maestro to find the potential transition state. Within Maestro there is an option where you can select for NEB type ...
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Understanding QuantumEspresso Toolbox through Maestro
Anyone here uses Quantum Espresso through Maestro can tell me a bit more about the calculation panel setting:
I understand that -npools option must be divisible by ...
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How to calculate RMSD with GLIDE?
I need to calculate the RMSD between a co-crystallized ligand and my ligands and a non-co-crystallized ligand with GLIDE but I don't know how. Could someone explain to me how to do it? Many thanks in ...
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MM-GBSA from Induced Fit Docking on Maestro
How can an MM-GBSA(molecular mechanics energies combined with generalized Born and surface area continuum solvation) calculation be done from an induced fit docking (IFD) output?
I performed an IFD ...
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