[gmx-users] Energy Minimization problem
Mark.Abraham at anu.edu.au
Fri Apr 20 01:59:14 CEST 2007
George Abadir wrote:
> Thanks guys for your replies. The problem is that the potential energy
> is "too" low: it can't be true I think. Also, the high force means that
> the system is not really stable (at least the atom influenced by this
> force is not!). And yes I defined flexible for the water molecules.
> I don't know if there is another solution other than deleting the atom
> influenced by the large force, because if I delete it I'll be changing
> my system which I would rather not do.
Well without knowing why you think this energy is too low and this force
too high, we can't say much else, other than to suggest your check your
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