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Greetings to all, I’ve been having a discussion with some of my
colleagues about forcefields and the question came
about the use of a proper forcefields for macrocyclic molecules, given our recent NMR developments
here.
I’ve been modeling these types of molecules for about 2 years now and
have been using a modified MMFFF94s forcefield for
all conformational searches for various reasons but mostly as this in my
opinion, is the best forcefield at hand for me right
now. Are any of you aware of special forcefields
or have developed a specific forcefield for macrocycles? Or then again, what forcefields
are you using for macrocyles? Your opinion/experience
on this is most valuable to me. Again, many thanks to the APM |