Hi Rafal, Thank you for this suggestion. I will try these to see the changes.
Best, Leon On Thu, Dec 19, 2019 at 4:37 AM Rafal Roszak <rmrmg.c...@gmail.com> wrote: > On Wed, 18 Dec 2019 22:54:04 -0500 > "topgunhaides ." <sunzhi....@gmail.com> wrote: > > > For large and flexiable molecules, will need a lot more than 10K (like > > 100K) to try to cover the entire conformational space. > > In such case > > useExpTorsionAnglePrefs=True, > useBasicKnowledge=True > > can make your conformational set less diverse. > I suggest you to check your space with and without the options. > > Best, > > Rafał >
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