[gmx-users] GROMOS96 and protein-ligand complex

[David van der Spoel]

On Mon, 2003-09-22 at 08:06, Outi Maija Salo wrote:
> Hi!
> 
> 

> 
> What is the problem? Is the GROMOS96 ff not suitable for protein-ligand
> complexes or should we change some ff parameters e.g. in ffG43a1nb.itp
> file? We really could not find the reason for this...
> 
you have to specify the masses for the atoms in your itp file as it
isn't listed in the g96 force field files.

> Thanks for your help!
> 
> Outi Salo
> University of Kuopio
> Finland
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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