[gmx-users] united atom structures & .hdb

[David van der Spoel]

On Tue, 2003-03-18 at 10:04, J Simms wrote:
> Hi all, 
> 	Quick & simple ;-). If I am making an united atom topology do I 
> need to add an entry to the .hdb database.
depends,

if you have polar hydrogens (OH, NH) you do, for CH you don't, except
for aromatics. In the gromos force field that is.

for other ff you may need them all to be there.
> Cheers
> John 
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> 
-- 
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++