[gmx-users] Force field database

Mark Abraham Mark.Abraham at anu.edu.au
Wed Sep 28 07:01:17 CEST 2005

Amol D. Atre wrote:
> Hello all,
> How to find out whether the molecule one is trying to simulate is present
> in the Gromacs force field database or not? Is there any way to view the
> list of molecules present in the force field database?

In gromacs_directory/share/top are the files that comprise the force 
field databases. There is no library of molecules such as you envisage, 
but rather a library of common building blocks. Have a look at the files 
there, together with the section of the GROMACS manual that describes 
the format, and you can work out the answer to your question. You may 
need to choose your force field in order to have the right building 
blocks available, too. In some cases you will need to be creative and 
generate your own building blocks by analogy.


Mark Abraham

More information about the gromacs.org_gmx-users mailing list