Search found 84 matches
- Sun Feb 27, 2022 4:10 pm
- Forum: Initial WebMO Configuration
- Topic: Cannot to set a windows11 PC as remote server
- Replies: 2
- Views: 11379
Re: Cannot to set a windows11 PC as remote server
Note that the remote servers themselves MUST be Linux/OS X machines. Windows machines are not supported directly as remote servers, because much of the infrastructure required for remote servers (e.g. SSH, most notably) is not as well supported on Windows.
- Thu Jan 20, 2022 8:41 pm
- Forum: WebMO Installation on Mac OSX
- Topic: WebMO enterprise v17 on osx 11
- Replies: 3
- Views: 11080
Re: WebMO enterprise v17 on osx 11
Can you please clarify? Are you saying that v17 Enterprise exhibits the problem, but v20 (of WebMO basic) works ON THE SAME SERVER? If so, this may be due to changes in Perl a few year ago (due to security changes) that broke compatibility with older versions of WebMO. These were addressed in WebMO ...
- Tue Nov 16, 2021 2:18 pm
- Forum: Job Manager
- Topic: Failed MOPAC job is "complete"
- Replies: 2
- Views: 17525
Re: Failed MOPAC job is "complete"
I'll add this one to the bug list. It is a great suggestion.
- Mon Oct 04, 2021 2:12 pm
- Forum: View Molecular Orbitals
- Topic: Unable to run Molecular Orbitals in PSI4 on WebMO
- Replies: 1
- Views: 16415
Re: Unable to run Molecular Orbitals in PSI4 on WebMO
Yes, unfortunately this is due interactions of an old copy of WebMO and newer versions of PSI. The PSI4 code base is rapidly evolving and there have been many "breaking" changes over the last several years. WebMO 21 does now work with the newest versions of PSI4, but it will likely be challenging to...
- Wed Sep 08, 2021 8:15 pm
- Forum: WebMO 21
- Topic: MOPAC Dihedral Search
- Replies: 2
- Views: 24413
Re: MOPAC Dihedral Search
This is a MOPAC bug which I have encountered before. For some reason, MOPAC does not like the number "0" (exactly) in a dihedral scan, although there is no reason why it should (in principle) be problematic. Simply avoiding zero (e.g. 1 degree) yields the expected result.
- Thu Aug 26, 2021 11:16 am
- Forum: Build Molecule
- Topic: WebMO 19.0.009e: Offset center of rotation
- Replies: 2
- Views: 20125
Re: WebMO 19.0.009e: Offset center of rotation
This is by design. You can recenter the molecule automatically with "Edit : Find" (or associated hot key). It is also automatically re-cenetered upon cleanup, etc.
- Wed Aug 18, 2021 1:07 am
- Forum: Other
- Topic: New Template from Scratch
- Replies: 1
- Views: 25651
Re: New Template from Scratch
Excellent questions. Note that this will be a bit tricky, since the paradigms with MD are a bit different than electronic structure codes. That said, it should be possible if you set some realistic expectations. To your queries: 1) The various extensions (input.xxx) are specified as arguments to the...
- Mon Aug 09, 2021 2:06 pm
- Forum: WebMO 20
- Topic: Partial atomic charges g16
- Replies: 9
- Views: 30136
Re: Partial atomic charges g16
Can you clarify which Gaussian version (exactly, including build number) AND WebMO version? This certainly appears to work fine for me on with the latest WebMO versions and several versions of G16. An example output file would also be useful.
- Wed Aug 04, 2021 1:47 pm
- Forum: Feature Requests
- Topic: Partial charges
- Replies: 5
- Views: 32533
Re: Partial charges
Can you clarify what engine you are talking about? Is this when running a Gaussian job, or some other engine?
- Wed Jul 21, 2021 5:31 pm
- Forum: WebMO 20
- Topic: SLURM elapsed time vs. WebMO Job Manager Time
- Replies: 5
- Views: 28911
Re: SLURM elapsed time vs. WebMO Job Manager Time
Thank you for this report. It would be helpful if you could post a screenshot (or better, text snippet) of a bit of SLURM output to use for testing. It obviously takes some time to get a multi-day job running for full testing purposes.