[RMCProfile-users] Problems about RMC result

[FHY]

Dear experts

 

I'm trying to perform a rmc refinement with x-ray data, but the result seems
to be not good.so I really need some help.

 

(1)

After running my rmcprofile, the output <.cfg> shows few accepted steps, I
regard it as atom positions don't change a lot, so I tried several different
initial configurations and changed atom numbers from 1,000 to 10,000, it
still doesn't work.so I just can't find out the solution.

 

(2)

I changed values in <.dat> file since I'm not sure my minimum distances,
maximum moves, time limits are set to be reasonable.

Here is how I set these values

Minimum distances  a little bit less than the sum of radius between two
atoms

Maximum moves  I tried 0.01 to 1

Time limits  I tried 1 / 5 /10 min

 

Are these values reasonable enough?

 

(3)

I don't know how to set the WEIGHT values of XRAY_RECIPROCAL_SPACE_DATA and
NEUTRON_REAL_SPACE_DATA so I didn't write it in my <.dat>file, I don't know
whether it's okay ?

 

 

I'll be very grateful if you could give me some precious advice

 

Best regards,

 

Huiyang Fan

sasorifan at 126.com <mailto:sasorifan at 126.com> 

University of Science and Technology Beijing

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