Dear communitors
Recently, i tried to calculated simulated annealing process in dom3.
Actually, the simulated annealing process is not involved in dmol3 howerver i found that it is possble to revise the input file directly in the section of MD_Simann_panel
The problem is that there is no example to compare with my calculations.
I just want to calculate annealing from 300K to 1300K within 5 ps time scale, then cooled the molecule to 100K within 30 ps time scale
Could someone give me a comment whether my option is right or wrong??
I changed MD_Simann_panel section in input file like this
MD_Simann_panel
500 MD_NVT 300 2.0
5000 Melt 300 1300
30000 Quench continue 100
Sincerely