Include explicit water in Crysol

Calculation of SAXS and SANS profiles (CRYSOL, CRYSON), superposition of models (SUPCOMB, DAMAVER, DAMCLUST), database DARA
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emartin1
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Joined: 2012.08.06 21:22

Include explicit water in Crysol

#1 Post by emartin1 » 2020.04.20 23:49

I'm trying to figure out if there is a way to use Crysol with the inclusion of some explicit water molecules. What I'm trying to do is mimic a situation where the solvation shell is not uniform by including regions with fixed water molecules.

Thanks!
Erik

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