[gmx-users] Amber to Gromacs

[Nash, Anthony]

Hi All,

I've been thrown upon a project which requires the use of the Amber FF. I have a crystal structure .pdb and I wish to make a topology file using the AMBER ff99SB forcefield. The gromacs website directs me to the ffamber ports program, which seems to require Gromacs versions 3.1.4, 3.2.1, ..... 4.0. I, however, have access to Gromacs 4.6.1. Must I install an old version of Gromacs? If I must, what kind of issues am I going to face when I take my 3.* generated Gromacs topology file and run it on version 4.6.1? Or is this very out of date and there is something new?

Thanks for any help. Apologies if these seem quite basic or I am a bit behind with the times, I've been doing DFT calculations for the last year and I am trying to get my Gromacs hat back on!

Thanks
Anthony