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1518 resultsThe results of my job don't look right - they appear to be unphysical....
May 14, 2014If 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, 2016Edit 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, 2016The 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, 2011You 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, 2011Keyboard 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, 2011If 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, 2011The 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, 2015By 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, 2018First, 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, 2015In 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, 2015Structural 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, 2015If 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...
I want to keep the job files from the Structure Prediction workflow, but they...
April 19, 2011To 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...
I get an error about permissions and locking when running a job on a Mac or...
August 31, 2016The following errors can happen when running a job on a Mac or Linux if you are not the owner of the /tmp/mmjob.lock directory:ERROR Lock directory /tmp/mmjob.lock is not...
How much memory is required to perform a Jaguar calculation?
January 23, 2014Jaguar calculations operate by running a series of different executables that require differing amounts of resources. If you are running calculations on multiple cores, the...
My cluster is experiencing heavy traffic and packet drops on the head node and...
October 30, 2014Running NAT on a cluster head node often leads to a condition that causes packet drops due to tracking too many connections. Ignoring local connections from the tracking process...
What is the theoretical basis used in the calculation of ALogP in Schrodinger...
January 23, 2014ALogP is implemented according to the following paper:
Ghose, A. K.; Viswanadhan, V. N.; Wendoloski, J. J.; Prediction of
hydrophobic (lipophilic) properties of small...
How do I write out input files from a Maestro panel?
January 23, 2014Click and hold on the Settings button (grey cog with a down arrow) to the left of the Run button. A menu is displayed, with a Write option (if it is available). The input files...
I am not able to use the 'Total ring size (TRS)' and 'Chirality...
February 6, 2014These descriptors were removed from the Topological Descriptors and added to the Physicochemical Descriptors as 'Ring Count(SSSR)' and 'Chiral Center Count', respectively.
When I run an IRC calculation it defaults to Downhill mode and does not...
May 13, 2015This can happen when the convergence criteria satisfied by the initial Jaguar transition state calculation isn't recognized as satisfying the convergence criteria for the IRC...
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