VMD-L Mailing List

From: Brian Radak (brian.radak_at_gmail.com)
Date: Mon Aug 27 2018 - 11:04:26 CDT

It might also be worth noting that NAMD itself doesn't fully (at all?)
support GROMOS because it currently lacks heavy atom constraints and the
specialized virtual sites (only CHARMM-style lonepairs). I'm not a GROMOS
expert, so maybe there are significant caveats to that, but I'm not aware
of any recent published GROMOS simulations with NAMD.

Cheers,
BKR

On Mon, Aug 27, 2018 at 11:43 AM John Stone <johns_at_ks.uiuc.edu> wrote:

> Hi,
> There's currently no built-in feature to support GROMOS via QwikMD, but
> others
> may be able to give you suggestions on whether there's any practical route
> to using
> GROMOS by converting from CHARMM. BTW, you're much more apt to get help
> if you
> provide a meaningful subject line to emails you post on VMD-L...
>
> Best regards,
> John Stone
> vmd_at_ks.uiuc.edu
>
> On Mon, Aug 27, 2018 at 07:45:29PM +0900, CMP wrote:
> > Dear all,
> >
> > I am using QwikMD and would like to change the force field to GROMOS.
> > Is there an option for this?
> >
> > Thanks.
> > cmp
>
> --
> NIH Center for Macromolecular Modeling and Bioinformatics
> Beckman Institute for Advanced Science and Technology
> University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
> http://www.ks.uiuc.edu/~johns/ Phone: 217-244-3349
> http://www.ks.uiuc.edu/Research/vmd/
>
>