SUMP command in Olex2

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SUMP command in Olex2

Post by jeff_jeffty_jeff » 31 May 2017, 08:10


I have been trying to use SUMP to model the occupancies of a single H2O disordered over 4 sites in Olex2. As the hydrogen positions are near enough impossible to refine I am refining just the oxygen of the water, therefore one individual atom per free variable. However, Olex2 keeps removing the FVAR values from the oxygen occupancies, allowing the occupancies to refine freely and not be governed by the free variables and the SUMP command. I presume this is becuase when an individual atom occupancy is assigned a free variable and nothing else is governed by that free variable then Olex2 will remove it, but it shouldn't do when using the SUMP command. Please can this be corrected.


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