On 2/12/2010 12:51 PM, Guido Polles wrote:
Hi,
I know it looks a little bit strange, but i was trying to restrain
just some water in my system.
Now, if i put something like
[ position_restraints ]
; i funct fcx fcy fcz
1 1 1000 1000 1000
I put restraints on all the molecules.
Yes, that directive will pertain to all the molecules that have that [
moleculetype ]. I'm not sure if you only want position restraints on
some of your water molecules.
I thought about a turnaround, just making a second water molecule
type, but now complains about using more than one settle type.
Is there any other way to do it?
And if I follow the "Suggestion: change the least use settle
constraints into 3 normal constraints" I have to worry about some kind
of huge loss in performance?
I would expect the non-settle waters to use the solvent-optimized loops
in the normal way, so there should be no difference in execution time
between the unrestrained all-settle simulation and the partly-restrained
party-settled simulation. Obviously, this is straightforward to test.
Mark
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