VMD-L Mailing List

From: Klimkowski, V (vklimkow_at_butler.edu)
Date: Thu Sep 08 2022 - 10:29:47 CDT

Hi,
 Thanks very much to JC, Josh & Giacomo for their specific advice, as well as encouragement to install VMD 1.9.4 (latest alpha) rather than 1.9.3 on the older workstation I described. I'll be following up with that as soon as I get sudo privileges there.

  I actually have been using the alpha version (1.9.4a55-x86_64-R11) on my MAC but was hesitant to try it on this older workstation. On my MacBook Pro (Monterey 12.5.1) I have experienced some inconsistent problems with the windowing system (expandable lists not responsive, apparent scroll bars not showing up) in the ffTK plugin & possibly other plugins. Also, sometimes (inconsistently) when I "Quit VMD" I get an error message. Hopefully these are MAC specific. I will try send my observations to the developers.

Thanks again for the helpful responses. Best,
Joe
________________________________
From: Gumbart, JC <gumbart_at_physics.gatech.edu>
Sent: Wednesday, September 7, 2022 11:13 AM
To: Klimkowski, V <vklimkow_at_butler.edu>
Cc: vmd-l_at_ks.uiuc.edu <vmd-l_at_ks.uiuc.edu>
Subject: Re: vmd-l: Most relevant VMD install

Trick question - none! You should always try to use the latest build, the 1.9.4alpha in this case. Probably you won’t need (or be able to use) the real-time ray tracing, so the first of the two linux builds listed should be fine. FFTK is notably improved between 1.9.3 and the latest alpha.

Best,
JC

On Sep 6, 2022, at 9:52 PM, Klimkowski, V <vklimkow_at_butler.edu<mailto:vklimkow_at_butler.edu>> wrote:

Hello Everyone,

  I have been using VMD for a few years now installed on my MAC laptop. Mostly for visualization & developing isosurfaces of Spatial Distribution Functions created from MD of Deep Eutectic Solvents.

  Recently an older Linux workstation became available to me that has Gaussian03 installed. I've decided I'd like to use this to do Force Field parameter development with the ffTK incorporated in VMD. Many of the DES components we study get moderate to high penalties scores when processed through the CGgenFF website, so I can make good use of this facility.

  My question is which of the six available binary distributions of VMD version 1.9.3 is the best for the workstation configuration I have. Here are the machine specifications:

Dell Precision T5400

OS: Ubuntu 18.04.2 LTS
Memory: 3.8 GiB
Processor: Intel® Xeon(R) CPU E5410 @ 2.33GHz × 4
Graphics: NV84
GNOME: 3.28.2
OS type: 64-bit
Disk: 78.2 GB

  Please let me know if you have other questions. Any recommendations from the group are really appreciated. Thank for your consideration,

V Joe Klimkowski, PhD
Chemistry Research Affiliate
Butler University
Indianapolis, IN