[gmx-users] Flexible Water

gleb solomentsev Gleb.Solomentsev at ucd.ie
Tue Jul 3 19:01:22 CEST 2007


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,


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