[gmx-users] AEDANS & DDPM

Jochen Hub jhub at gwdg.de
Tue Dec 18 10:29:02 CET 2007

jayant_jacques wrote:
> Hi all!
> I am attempting to simulate a protein with AEDANS and DABMI attached 
> to modified Cys. I got the .top files and .gro from PRODRG but on 
> attempting simulations I get the error
> Warning: 'DAB' not found in residue topology database,
Please keep in mind that the partial charges computed by prodrg should 
be applied with care. It may be a good idea to crosscheck your 
parameters by comparison to some experimental data.


> So does any one have an idea how to build the residue topology for 
> AEDANS  or DABMI.  Is there any program out there that can help!!
> Thanks
> Jayant JAmes
> Jayasundar Jayant James
> Postdoc,
> Department of Veterinary and Comparative Anatomy, Pharmacology 
> and Physiology(VCAPP), Washington state university, Pullman 
> 99164-6520, USA.
> http://www.chick.com/reading/tracts/0001/0001_01.asp
> Phone office:335-5937, Cell:1-509-432-5790
> Magic Bricks 
> <http://adworks.rediff.com/cgi-bin/AdWorks/click.cgi/www.rediff.com/signature-home.htm/1050715198@Middle5/1960669_1953607/1960144/1?PARTNER=3&OAS_QUERY=null%20target=new%20> 
> ------------------------------------------------------------------------
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de

More information about the gromacs.org_gmx-users mailing list