GSAS: Getting > 1600 bond restraints in a GSAS happy format Use Scott Belmonte’s COUE software to convert the Crystals restraints into GSAS format
Run Scott Belmonte’s GPL’d COUI program
http://www.ccp14.ac.uk/ccp/web-mirrors/scott-belmonte-software/coue/
It is possible to do Ca* to O* mass defining of restraints in GSAS’s EXPEDT program but this method gives you complete control to easily make changes and then reinsert the restraints and know what is going on.
Show due care as problems can occur with restraints not being inserted (or wrong atoms) due to search distance (k l s d f in expedt).
I 2.300000 0.101000 2 163
I 2.300000 0.101000 2 169
I 2.300000 0.101000 2 175
I 2.300000 0.101000 2 218
I 2.300000 0.101000 2 223
I 2.300000 0.101000 2 229
I 2.300000 0.101000 4 170