babaryk
Dear TA users,
Using a template coming with jedit for combined X-ray/neutron structure refinement how one can proceed with two phases? I has a go to in a way:
xdd 1 'neutron specific information
str 1 'phase 1 specific information
str 2 'phase 2 specific information
xdd 2 'neutron specific information
str 1 'phase 1 specific information
str 2 'phase 2 specific information
xdds for { strs for 1 to 1 {phase 1 atomic coordinates}}
xdds for {strs for 2 to 2 {phse 2 atomic coordinates}}
Am I correct or not?
Cheers,
Artem
rowlesmr
It's a little easier than that.
When I last did this with Topas 5, I did the following
xdd x-ray 'x-ray specific stuff only
str 1 'scale factor only
str 2 'scale factor only
xdd neutron 'neutron specific things only
str 1 'scale factor only
str 2 'scale factor only
for xdds
for str 1 to 1 'atom sites, cell prms etc
for str 2 to 2 'atom sites, cell prms etc
babaryk
Thanks for reply, Matthew!
Now I will try and give a feedback soon.
Artem