Re: NAMD support for lone pairs

From: Brian Radak (brian.radak_at_gmail.com)
Date: Fri Mar 08 2019 - 09:45:39 CST

Hi Tabitha,

As of 2.13 there should be full support for all lonepair types* that exist
in currently published/released* *CHARMM force fields*, both fixed charge
and Drude. This includes the "bisector" lonepairs on water and carbonyls as
well as the "collinear" lonepairs most associated with halogens (e.g.
chlorobenzene). Furthermore, the old "lonepair on" keyword should be
essentially deprecated and instead auto-detected based on the PSF contents
(it should be very obvious if this does not work). However, NAMD does not
yet support all CHARMM compatible lonepairs because they are not defined in
the PSF standard.

Cheers,
BKR

On Thu, Mar 7, 2019 at 9:27 PM Tabitha Nobel <hydrargyrumate_at_gmail.com>
wrote:

> Dear NAMD developers,
>
> Are CGenFF lone pairs supported in NAMD version 2.13? This question is
> similar to the one asked here
> <https://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2018-2019/0992.html>,
> but I saw in the release notes
> <https://www.ks.uiuc.edu/Research/namd/2.13/features.html> that there was
> improved lone pair support, and it wasn't clear to me whether that was only
> for the Drude force field.
>
> Thank you,
> Tabitha
>

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