[gmx-users] Martini + other " force field "

XAvier Periole x.periole at rug.nl
Mon Feb 2 22:50:14 CET 2009

On Feb 2, 2009, at 10:19 PM, DAVID RINCON wrote:

> Good afternoon,
> The reason of this email is to ask:
> is it possible to combine Martini's force field with the opls force  
> field?
> The system is conformed by dopc membrane [Modeled by Martini's force  
> field] with a small molecule of about 50 atoms [Modeled with opls.  
> With all its hydrogens].
The answer is probably much more close to No than to Yes, but it is  
not that simple. Let me give
you some very quick arguments:
-Yes: because nothing prevent you to actually try it and see what  
happens. Nobody has
tried this CG/atomistic mix, yet. Well with Martini. The result is  
however almost sure it
will give strange behavior.
-No: is where you can find much more arguments. First of all the two  
force fields have not
been parametrized consistently. Second you'll probalby have problems  
in defining the
interactions between the two approches. How the protein will interact  
with the membrane
(and water). In Martini the interactions are effective ...

> if the answer is 'yes', the next question is 'how?'.
> Thanks for helping me and your time,
> David Rincon.
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