[gmx-users] Amber to Gromacs

Dechang Li li.dc06 at gmail.com
Sat Oct 13 06:53:22 CEST 2007

Dear all,

 	I hvae used ANTECHAMBER & GAFF of Amber generate a .prmtop and .prmcrd of 
a small molecular(XK263, a inhibitor of HIV-1 PR). I want to use ffamber99 in
Gromacs-3.3.1 to do a simulation of it, but I can't get the force field of the 
molecular used in Gromacs. 
    On the Homepage of Amber, there is a script to converse the Amber force 
field to Gromacs. But it can't work without Amber8 or Amber9 installation.
I didn't get a Amber8/Amber9 package, can anyone help me to do the conversion?
It will be very appreciated!
   The attached is the .prmtop and the .prmcrd file, another one is the script.
They are in a compressed file in the attached.

The command used may be:
./amb2gmx.pl --prmtop XK.prmtop --crd XK.prmcrd --outname XK

Best regards,


Dechang Li, PhD Candidate
Department of Engineering Mechanics
Tsinghua University
Beijing 100084
PR China 

Tel:   +86-10-62773779(O) 
Email: li.dc06 at gmail.com
-------------- next part --------------
A non-text attachment was scrubbed...
Name: file.rar
Type: application/octet-stream
Size: 15327 bytes
Desc: not available
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20071013/ad641e7b/attachment.obj>

More information about the gromacs.org_gmx-users mailing list