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Published 20 hours ago • verified publisher icon fhh2626

Mistakes with the tempetarute targets

Open groponp opened this issue 4 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