[gmx-users] Re: Ligand & Receptor

[Alan]

Hi there,
How about taking a look at acpypi.googlecode.com and its wikis?

I hope it can help you.

Alan

On Fri, Jun 26, 2009 at 14:27, <gmx-users-request at gromacs.org> wrote:

>
> Hello,
>
> I'm trying to figure out how I can merge the ligand and receptor
> files. I used this script to prep a ligand I treated with GAFF
>
> perl amb2gmx.pl --prmtop test1.prmtop --crd test1.inpcrd --outname ligand
>
> This results in ligand.top & ligand.gro
>
> Then I prepped a receptor
>
> pdb2gmx_d -f fzd2.pdb -ff amber03 -o conf.pdb
>
> Is there some way to merge these structures and then simulate with gromacs?
>
> --
> Jack
>
> http://drugdiscoveryathome.com
> http://hydrogenathome.org
>


-- 
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>http://www.bio.cam.ac.uk/~awd28<<
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090626/4a0532f7/attachment.html>