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1520 results

Is it possible to perform TDDFT calculations with QSite ?

March 13, 2014
Yes, you can perform TDDFT calculations with QSite provided the QM region is defined by hydrogen caps or as a separate molecule.

In Maestro on Windows, I used the Scripts menu to install scripts into the...

August 12, 2014
This is likely a permissions problem. The common area is within the the Schrödinger installation directory in C:\Program Files, and requires administrator or power user...

When I perform an NBO calculation my job fails with errors of the form MEMALL:...

August 12, 2014
There is a limit on the amount of memory that is available for NBO calculations. The best way forward might be to use a higher energy threshold (NRTTHR) to reduce the memory...

How do I start or restart the license server?

March 20, 2019
First, log on to the license server host with administrator privileges.If the Schrödinger software is accessible to the license server host, you can restart the license server...

Can I use Desmond GPU and CPU checkpoint files interchangeably?

September 2, 2019
No. The individual checkpoint files produced by desmond (CPU) and gdesmond (GPU) are not compatible. To continue a simulation from a CPU desmond simulation on a GPU using...

My Jaguar job dies in the NBO part of the calculation. There is a help message...

May 9, 2014
If you get an error message suggesting that you modify the NBO keylist you can do this via an nbo section in the Jaguar file. For example. if you get the error Increase this...

The results of my job don't look right - they appear to be unphysical....

May 14, 2014
If a job consists of many steps whose results are combined, (such as Jaguar hydrogen bonding, pKa, counterpoise and heat of formation jobs), you might get an unphysical answer if...

I installed a 2013 version of Maestro and cannot submit jobs to a remote Linux...

June 1, 2016
Edit your schrodinger.hosts file and add the following line to the host entry for the remote Ubuntu Linux machine: env: SCHRODINGER_JMONITOR_FOREGROUND=1 This works around...

When I try to open an application panel in Maestro, I get a warning about my...

May 18, 2016
The problem is that the hosts file, schrodinger.hosts, has entries that refer to other files, and those files do not exist in the location specified. The panels do not open...

How can I zoom in on the structure in the clipping planes window?

June 20, 2011
You can zoom in on the structure in the clipping planes window by selecting atoms in the Workspace, then clicking the Fit to screen toolbar button. The clipping planes are...

Keyboard shortcuts don't work. What can I do?

April 18, 2011
Keyboard shortcuts don't work if you have Num Lock, Caps Lock, or Scroll Lock enabled on your keyboard. Check that these are not on when you use keyboard shortcuts.

How do I prevent Maestro panels from being hidden behind other panels on my...

April 18, 2011
If you are running the KDE desktop, you can set the focus stealing prevention level to none. You can do this from the Control Center: under Desktop, select Window Behavior, and...

When I assign a function key to a macro, it does something other than what I...

April 18, 2011
The F1 key is assigned by Maestro: it opens the online help, and you cannot use it for a macro. On Windows, all of the other function keys are available. On Linux, other function...

When displaying ribbons in "cartoon" form, the side chains appear...

August 10, 2015
By default, strands are smoothed so they have a more conventional appearance for this "cartoon" representation. The smoothing can be turned off in the Ribbons tab of the...

How can I apply a task to a selection of atoms in the Workspace?

February 23, 2018
First, make the selection using the selection tool. You can then do one of the following: Use the shortcut menu in the Workspace (right-click and hold) to choose the task...

What kinds of Jaguar jobs can I run in parallel?

November 11, 2015
In the 2015-4 release, you can run Jaguar jobs in parallel with OpenMP threads for most types of calculations. The following tasks do not run in parallel: LMP2 Solvation ESP...

I would like to learn more about structural interaction fingerprints (SIFt) and...

November 12, 2015
Structural interaction fingerprints (SIFt) can be used on a set of ligands that are docked to a receptor to calculate ligand similarities, and cluster or filter the ligands. The...

I have valid server-based licenses, but when I use the Configure Schrodinger...

November 12, 2015
If you have a combination of both valid and invalid server-based licenses present, the Configure Schrodinger Software application incorrectly reports a problem when starting the...

Can WaterMap simulations be run for proteins with bound metal atoms?

September 2, 2019
Yes, WaterMap simulations may include metal atoms containing one or more zero-order bonds to the protein. Any water molecules that have a zero-order bond to a metal center is...

I want to keep the job files from the Structure Prediction workflow, but they...

April 19, 2011
To keep the temporary job files from the Structure Prediction workflow, you can set a preference in the Jobs tab of the Preferences panel. In this tab, under Keep workflow job...


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