[gmx-users] invalid angle type 0

[Kukol, Andreas]

Bing Bing,

There is a topology available for POPC with ffG53a6 in the user contribution section.

Published in: Kukol, A., 2009. Lipid models for united-atom molecular dynamics simulations of proteins. J. Chem. Theor. Comput.,5(3), 615-626.

However, it currently doesn't work with Gromacs 4, but I will upload the working topologies as soon as the new web-site allows me to do so. In the meantime you may contact me off-list.

Best regards
Andreas

> -----Original Message-----
> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
> On Behalf Of Mark Abraham
> Sent: 23 July 2009 09:08
> To: Discussion list for GROMACS users
> Subject: Re: [gmx-users] invalid angle type 0
>
> Bing Bing wrote:
> > Dear all,
> > I 've prepared POPC  and protein with ffG53a6 forcefield. I've  also built
> > the ligand in the protein with ffG53a6, but it is not working. Many atom
> > types in the ligand which i work on is not found in ffG53a6*.itp but if i
> > change the forcefield to ffgmx, it work fine.
> > I have tried to add-in those unrecognize atomtype into the ffG53a6bon.itp
> > and ffG53a5nb.itp from ffgmx*.itp.
>
> Don't mix force fields. See
> http://oldwiki.gromacs.org/index.php/Category:Force_Fields
>
> > The atomtype error is solved  But another
> > error again (invalid angle type 0). I'm not sure went wrong. I've check
> the
> > angle types in the ffG53a6, i couldn't see what cause this. Please advice.
> > May i know is it possible to use 2 differents forcefield in 1 system since
> > the ligand work well with ffgmx and ffG53a6 is good for lipid?
>
> No. You need to develop a topology for both parts based on the same
> force field.
>
> Mark
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