Mistakes with the tempetarute targets

[groponp]

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.

[fhh2626]

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

[groponp]

Do exists any limitation with bussi thermostat?

[fhh2626]

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

[groponp]

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.