Open groponp opened 5 months ago
Do exists any limitation with bussi thermostat?
I don't think there is an obvious limitation with the bussi thermostat
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.
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.