BFEE2 icon indicating copy to clipboard operation
BFEE2 copied to clipboard

Published 20 hours ago • verified publisher icon fhh2626

Mistakes with the tempetarute targets

Open groponp opened this issue 11 months ago • 4 comments

Dear all,

I'm experience the following mistakes:

  1. I have prepared my system using charmm-gui (protein-ligand). when I run the equilibration step the target temperature is in average 309 K (my target is 310.15) which do sense. But when I run the production the average temperature is about 307 K, Which is the motive to it? . Note: Langevin thermostats is used.

  2. When I change from langevin to veolicity rescaling (busi) thermostat my simulation keep about 310 K, but I want to know if is right to using the second one thermostat.

groponp avatar Mar 12 '24 16:03 groponp

  1. I am not sure, but the error seems OK.
  2. You can always turn to the Bussi thermostat if you want.

fhh2626 avatar May 16 '24 07:05 fhh2626

Do exists any limitation with bussi thermostat?

groponp avatar May 28 '24 22:05 groponp

I don't think there is an obvious limitation with the bussi thermostat

fhh2626 avatar Jun 11 '24 03:06 fhh2626

Is it right to use with FEP or TI? , because I have read that bussi thermostat can have problems with it.

Thanks so much for your help in advanced.

groponp avatar Jun 11 '24 17:06 groponp