VMD-L Mailing List

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Wed Sep 07 2022 - 07:55:56 CDT

Hi Joe, most people by now are using the rolling alpha releases of 1.9.4 as
their production version of VMD. 1.9.3 is far behind not only in terms of
features that were added later, but also bugs that were fixed in 1.9.4 but
are still there in 1.9.3.

Some of these improvements directly affect fftk, which you say you are
using significantly. (For example, you can now also use ORCA and do not
strictly require Gaussian any more.)

You have an older Linux distribution (an LTS release supported only until
next May), but the VMD official Linux builds from the UIUC webpage are
generally produced with portability to older Linux releases in mind.
Sometimes this comes at the cost of sacrificing newer features, so I
suggest at least you give 1.9.4 a try ;-)

Giacomo

On Tue, Sep 6, 2022 at 11:51 PM Klimkowski, V <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
>
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