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.
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.
Thank you so much! Your reply helped me.
Ana
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