The Schrödinger installations are generally maintained by Torben Rasmussen.
Please contact NSC Support if you have any questions or problems.
Official homepage: www.schrodinger.com
The Schrödinger suite includes software for computational chemistry, biomolecular simulations, docking, etc.
You can find more information about the various parts of the Schrödinger suite here: www.schrodinger.com/productsguide
NSC can provide general help for using the Schrödinger software. We can also provide more in-depth help for using Jaguar, such as help with how to run your Jaguar jobs and to some extend help you with how to set up your Jaguar jobs. We can, for example, help with setting up scripts for running your jobs and help with trouble shooting if you experience issues with running your jobs.
You can submit jobs from the Maestro GUI, so the easiest way to get started is to start Maestro and then set up and submit your jobs from there.
Most of the Schrödinger products can also be run from the command line. Please contact NSC Support if you need help setting up a script for running jobs with one of the Schrödinger products.
You can find example scripts for running Jaguar under the various Schrödinger distributions.
When running the Maestro GUI (or any of the other variations of the GUI, such as BioLuminate, MaterialsScience, Jaguar, etc.) NSC recommends using ThinLinc to access Triolith.
For more information on how to use ThinLinc, please see: www.nsc.liu.se/support/graphics/
Start a terminal and execute the following on the command line:
$ module load schrodinger/2014-1-nsc $ maestro
Valid until 2015–05–29.
NSC will strive to continue providing free access to the Schrödinger suite, but availability and job capacity for the various components may change over time. Please provide feedback to NSC Support regarding what components of the suite that are of particular interest for your research.
Please note that our current license only covers reasonably limited use of the Schrödinger suite. Hence, if your research relies heavily on Schrödinger products, we recommend that you obtain your own license for the product(s) that you use most. Your personal license installed at NSC can easily be managed via the NSC Express web portal. That is, you can easily control who will have access to your license by managing a group in NSC Express, adding and removing users to/from this group. You will, of course, also be able to relocate your license by contacting Schrödinger Inc.
Our current license covers the following job capacity:
|Product & job type||Jobs|
|COMBIGLIDE, Grid Generation||30|
|COMBIGLIDE, Library Generation||10|
|COMBIGLIDE, Protein Prep||30|
|COMBIGLIDE, Reagent Prep||20|
|COMBIGLIDE, SP Docking||5|
|CORE, Hopping Isoteric Matchiung||4|
|CORE, Hopping Ligand Based||4|
|GLIDE, Grid Generation||30|
|GLIDE, Primex Docking||20|
|GLIDE, Protein Prep||30|
|GLIDE, SP Docking||15|
|GLIDE, XP Descriptors||15|
|GLIDE, XP Docking||15|
|LIGPREP, Premin Bmin||20|
|LIGPREP, Ring Conf||20|
|MACROMODEL, Csearch Mbae||10|
|PHASE, CL Feature||4|
|PHASE, CL File Search||20|
|PHASE, CL Fqsar||4|
|PHASE, CL Hypocluster||4|
|PHASE, CL Inactive||20|
|PHASE, CL Multiqsar||20|
|PHASE, CL Partition||20|
|PHASE, CL Phasedb Confsites||20|
|PHASE, CL Phasedb Convert||20|
|PHASE, CL Phasedb Manage||20|
|PHASE, CL Phasedb Search||20|
|PHASE, CL Qsar||4|
|PHASE, CL Scoring||20|
|PHASE, Create Model||4|
|PHASE, DPM Build Qsar Model||20|
|PHASE, DPM Common Pharmacaphore||20|
|PHASE, DPM Create Sites||4|
|PHASE, DPM Ligprep Clean Structures||20|
|PHASE, DPM Ligprep Generate Conformers||10|
|PHASE, DPM Score Hypotheses||20|
|PHASE, DPM Score Inactives||20|
|PHASE, FM Find Matches||20|
|PHASE, MD Add Structures||20|
|PHASE, MD Create sites||20|
|PRIME, CM Build Membrane||12|
|PRIME, CM Build Structure||12|
|PRIME, CM Edit Alignment||12|
|PRIME, CM Struct Align||100|
|PRIME, Threading Search||12|