Note: the number of processors you can request may be limited by the number of licenses that are available.Īlso note: when requesting more resources, such as 4 nodes, versus 2, your job may have to spend more time waiting in the queue until sufficient resources become available. Grid preparation -> Glide -> Prime MM-GBSA.
Schrodinger maestro download#
However, feel free to download the following configurations, if you prefer MAESTRO trained on one of the other alternative data sets. For now I consider the best way of docking in Schrodinger Maestro package. For more details about the data sets see here.
Remember to specify the total # of processors.įor example, choosing the saber12-16 entry will submit a completely new and unrelated job to the Saber1 scheduler, requesting 2 servers with 16 processors per server, a total of 32 processors. MAESTRO was trained on the data sets SP4 and MP for stability change predictions and on the data set SP3 for the prediction of disulfide bonds.Select one of the following saber1 entries.To do that choose a “Saber1” entry such as: PyMOL for Maestro is intended for current Schrdinger customers who are also using PyMOL.
Schrodinger maestro software#
It offers various tools, like Maestro, that acts like an interface to all other schrödinger software and it is supposed to be used for material science, to investigate the structure, the reactivity and properties of chemical systems. You should only select the local option for shorter tasks that can complete within a few minutes, such as minimization.įor longer tasks that you don’t need to immediately attend to, you should submit a batch job back to Saber1. Schrödinger is a collection of software chemical or biochemical use. If you select a “local” option, that will run the job with the resources you requested for interactive job with the qsub command. When ready to submit a job from within maestro, for example a Desmond MD job:Ĭlick on the gear icon next to the Run button to select a host entry
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