Questions tagged [schroedinger-software]
The schroedinger-software tag has no usage guidance.
4
questions
6
votes
1answer
44 views
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 ...
6
votes
1answer
61 views
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 ...
5
votes
1answer
167 views
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 ...
10
votes
1answer
143 views
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 ...