HFIX-RES

GENERATE SHELXL-STYLE HFIX INSTRUCTIONS

HFIX instructions suitable for SHELXL are generated and included in a modified .res file.

The modified .res file in written out with the .new extension.

The HFIX feature can be invoked from the PLATON main-menu by clicking on the 'HFIX RES' button.

HFIX-RES can be invoked also from one of the PLUTON menu's. However, this will work only when PLUTON is called DIRECTLY as 'platon -p' (or via 'To Platon') and not indirectly through PLATON (since in this mode PLUTON is run on an internally generated non-res file).

The actual H-atom coordinates can be generated subsequently using the (renamed to .ins) '.new' file as input to SHELXL.

Various 'HFIX' entry modes are available.

  1. As Keyboard instruction in PLUTON: e.g. HFIX C8 137

  2. As the keyboard or 'menu' instruction 'HFIX' (PLUTON or SYSTEM S).

    Atoms to HFIX can be clicked on or a loop can be started over all relevant atoms. The atom that is currently under consideration is displayed with a RED label along with the suggested HFIX code (see SHELXL manual) in square brackets. [0] indicates NO HFIX.

    Suggested values can be adopted by hitting RETURN or overruled by entering the desired value. A negative value should be entered to avoid addition of H-atoms. 'Auto' will introduce H-atoms with the suggested HFIX types without further questions asked.

GEOMETRY TOOLS PLATON HOMEPAGE

19-Jun-2001 A.L.Spek