PLATON Manual

SQUEEZE - An effective cure for the disordered solvent syndrome


The current version has been designed, dimensioned and tested for small moiety structures containing disordered molecules of the type toluene, CH2Cl2, tetrahydrofuran etc.

IMPORTANT:
Large voids currently require significant computing at the stage where the size and shape of the solvent accessible void is determined. The reflection data and FFT-arrays are stored in memory, i.e. large structures may require large amounts of memory. The WinGX implementation may not be large enough to cope with many problems.

This option is initiated by typing "CALC SQUEEZE" . The reflection file name.HKL is required. The results are found in:
(a) a list file giving details of the calculations
(b) a modified reflection file (name.HKA) against which the ordered structure parameters can be refined (the solvent contribution has been eliminated from the reflection data.)

The general procedure has been described in more detail, see P. v.d. Sluis and A.L. Spek (1990) as the 'BYPASS procedure'. The 'difference-map' improvement potential of this technique is demonstrated for small molecule structures. The technique should also work for protein data. However, this has not been tested by us as yet with PLATON/SQUEEZE. Current design features may cause problems when tried.

Current conditions for applicability are: