x-rayman.co.uk

Hi there,

I am trying to fix the thermal parameters (anisotropic) while letting the site occupancy and xyz coordinates freely refine. Can anyone suggest any shelx commands which would help me?

I have tried fixing the thermal parameters by putting 10 in front of all the U values but this blows up. e.g.

O1 4 0.31307 0.06131 0.11390 11.00000 0.04813 0.08631 =
0.06322 -0.00540 0.00256 -0.01505

to

O1 4 0.31307 0.06131 0.11390 11.00000 10.04813 10.08631 =
10.06322 9.9946 10.00256 9.98495

Thanks,

Mark Warren

Try:

Code: Select all

O1 4 0.31307 0.06131 0.11390 11.00000 0.04813 0.08631 =
0.06322 -0.00540 0.00256 -0.01505

to

Code: Select all

O1 4 0.31307 0.06131 0.11390 11.00000 10.04813 10.08631 =
10.06322 -10.00540 10.00256 -10.0150

The adding of 10 is not the literal addition of 10+variable but adding 10 to the variable if that makes sense so the -0.00540 do not go to 9.9946. Also you need to release the site from 11.0000 to either 1.000 to completely freely refine or to a FVAR say 21.000 etc.