Results
1571 resultsHow can I calculate relative binding energies of protein-protein complexes?
April 16, 2015This can be done using Prime MM-GBSA. A warning is displayed about the ligand having more than 300 atoms when you start the job from the GUI. However, this is just a warning, and...
I just updated to the 2015-4 release, and the controls for selection of the...
February 22, 2016The ability to select individual GPUs was disabled in the 2015-4 release to avoid job failures under some circumstances, and will be completely removed in a future release. The...
Does Schrodinger software run on Mac OS X 10.9 (Mavericks)?
February 12, 2014Yes, from the 2014-1 release, Mac OS X 10.9 (Mavericks) is supported.
As Apple released Mac OS X 10.9 (Mavericks) in late October 2013, it was not possible to fully test the...
How do I find the names of the properties in a structure file? I want to use...
February 19, 2015You can use the proplister utility, which reports on the properties in one or more Maestro or SD files. To find all the names, use the -a and -l options. By default the internal...
How do I enable 3D stereo on Windows?
November 11, 2015To use 3D hardware stereo on Windows for viewing structures in Maestro, you must have the necessary graphics card and driver. See Article 1745 for the hardware requirements. As...
I'm seeing spacing problems in the Project Table column headings. Is there...
April 20, 2015Spacing problems in places such as table headings in the Project Table can be caused by the lack of a standard fixed-width font. You can set the fixed-width font by editing the...
How do I find a specific property in the Project Table?
March 13, 2014Click the Tree button on the toolbar or choose Property → Tree on the menu bar. Search for the property in the search box and then right click on the property and choose...
Is it possible to perform TDDFT calculations with QSite ?
March 13, 2014Yes, you can perform TDDFT calculations with QSite provided the QM region is defined by hydrogen caps or as a separate molecule.
Another program I use can no longer read Maestro files. Did the format change?...
February 17, 2014Starting with the 2013-1 release, Maestro files are written with less redundant information to save space and improve processing efficiency. In particular:
There is less white...
In Maestro on Windows, I used the Scripts menu to install scripts into the...
August 12, 2014This 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, 2014There 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...
When docking ligands with large rings, I get an error saying "Ring larger...
February 26, 2015This error is due to is a limitation in Glide's conformation generator in releases prior to 2014-3. Glide checks for ligands that would fail in flexible docking due to the ring...
Does Schrodinger software work on Mac OS X 10.11 (El Capitan)?
February 22, 2016Yes. MacOSX 10.11 is supported as of the 2015-4 release. You must upgrade your Schrödinger software installation to the 2015-4 release or later, as previous releases are not...
Can I use Desmond GPU and CPU checkpoint files interchangeably?
May 9, 2014No. 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, 2014If 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, 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 already have server-based licenses installed on my Mac with the 2015-3 or...
November 11, 2015Not unless you move the old license file into the same directory as the new license file. From the 2015-4 release on, multiple license files will be installed in a licenses...
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...
I find there are too many items in the Maestro menus that I feel I will never...
April 6, 2011Yes. Please watch this short video in 720p(HD) for instructions on how to edit menus in Maestro.
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