- #1
gungunlin
- 6
- 0
Dear friends:
anyone who used the materials studio software before?
these days, i used the software to do the geometry optimization of a compound's structure.
it has already taken about 30hours to do the optimization job till now and it has not finished yet. i am really anxious and don't know when it will finish the job.
there is a chart called "Dmol3 optimization convergence" while processing the optimization calculation. In the convergence chart, there are 3 lines, energy change, max force, and max displacement. do you know how to read the chart? and does it yield the information when the calculation will be finished?
thanks a lot! and hope you can solve the problem for me!
anyone who used the materials studio software before?
these days, i used the software to do the geometry optimization of a compound's structure.
it has already taken about 30hours to do the optimization job till now and it has not finished yet. i am really anxious and don't know when it will finish the job.
there is a chart called "Dmol3 optimization convergence" while processing the optimization calculation. In the convergence chart, there are 3 lines, energy change, max force, and max displacement. do you know how to read the chart? and does it yield the information when the calculation will be finished?
thanks a lot! and hope you can solve the problem for me!