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,
Gleb
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