[gmx-users] Erik Lindahl,Gromos96 43a2x

[Erik Lindahl]

On Monday, Feb 10, 2003, at 22:26 US/Pacific, nanyu101 wrote:

> Dear Dr.Erik Lindahl,
>   I have found 43a2x force field.By the way,I met another question.If 
> I want to choose a bilayer,such as POPC,DPPC in Dr.Tieleman's web.The 
> itp file are all ffgmx format.How can I convert it into 43a2 force 
> field?Thanks.
>

Manually - although the gmx and Gromos96 forcefields are relatively 
similar there is no way conversions between forcefield can be reliably 
automated - a computer program cannot guess which atom type is most 
appropriate for each position in the lipid.


You can either hack the topology from scratch, or create entries in 
ffG43a2.rtp for the different lipid types (see the manual for details).

Cheers,

Erik