[gmx-users] Topology

[Mark Abraham]

Hi,

You already have the topology for it :-) Chirality is about spatial
configuration, topologies are about connectivity. There's no need to try to
encode the spatial configuration because there is no accessible path for
the conversion, given the existence of the bonded parameters.
(Coarse-grained and united-atom force fields have an issue to solve,
however.)

Mark

On Mon, 26 Aug 2019 at 02:26, Shan Jayasinghe <shanjayasinghe2011 at gmail.com>
wrote:

> Dear Gromacs Users,
>
> My molecule has a chiral center and I have topology for that configuration.
> I would like to know how do we get the topology for the opposite
> configuration in gromacs?
>
> Thank you.
>
> --
> Best Regards
> Shan Jayasinghe
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>