Search found 243 matches
- Fri Jan 22, 2016 7:17 am
- Forum: General forum
- Topic: Simulation of a twinned crystal
- Replies: 3
- Views: 2420
Simulation of a twinned crystal
Hello, This is a sequel to my previous topic about single-crystal rotations. My follow-up question is whether we can simulate twinned crystals. From what I understand, for multi-component systems, the fitted variables for each component must be entered into the Sys structures. However, the molecular...
- Fri Jan 22, 2016 7:11 am
- Forum: General forum
- Topic: Rotating single crystal with two symmetry-related centres
- Replies: 2
- Views: 2794
Re: Rotating single crystal with two symmetry-related centre
Thanks a lot!
Yes, I get it better now.
Yes, I get it better now.
- Thu Jan 21, 2016 8:34 am
- Forum: General forum
- Topic: Rotating single crystal with two symmetry-related centres
- Replies: 2
- Views: 2794
Rotating single crystal with two symmetry-related centres
I guess this is a two-stage question 1. The first relates to the crystal symmetry and the number of different paramagnetic centres per unit cell. E.g., in my case, in a triclinic P-1 crystal, there are two symmetry related molecules (x,y,z and -x-y-z). However, how do I instruct Easyspin that the in...