Ana West wrote:
Thank you so much for the kind reply. I made a mistake in my previous
posting - I am dealing with combination rule 1 and the combination rule
2. Initially I converted the parameters according to section 5.3.3 of
the manual and when I did some tests to verify my force-field, the
minimum of the potential well seemed fine but the repulsive part of the
potential was not steep enough. The conversion did not seem to work for me.
Why is this problem of mixing combination rules even arising?
Is there sort of a qualitative way of knowing when the conversion from
section 5.3.3 fails? (like maybe it fails when one has relatively high
partial charges ?!?1). If I would know that then maybe I will get more
lucky with the conversions for the other molecule and keep the
combination rules for the one for which I know the conversion parameters
fail.
The charges are irrelevant - these parameters are modelling vdW
interactions.
Mark
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