[gmx-users] Flexible Water

[David van der Spoel]

gleb solomentsev wrote:
> Hi,
> 
> I am trying to make sure I am correctly implementing  Flexible SPC water 
> into my system. I have looked at the manual and the mailing list and its 
> seems that all you need to do is add this line to your mdp file:
> 
> define = -DFLEX_SPC
> 
> However, I have also seen some posts in which the topology file is 
> edited. My question is, is this fine or do you also have to add lines to 
> the topology file?  If modifying the topology file is not required then 
> to implement a flexible TIP4P model the mdp file line would be:
> 
> define = -DFLEX_TIP4P
> 
> Do I understand correctly?
> 
> Thanks very much for the help,

check the spc.itp or tip4p.itp files in share/gromacs/top
> 
> Gleb
> 
> 
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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se