Hi,
I am simulating the solubility of poly methyl methacrylate (PMMA) fragments in a good solvent methyl iso-butyl ketone (MIBK). I start off with an NPT simulation, followed by an NVT simulation, followed by a calculation of interaction (Chi-) parameters.
During my NVT simulation, I notice that the temperature consistently drops from 300K (Room Temp.) to ~ 274K. I want it to stay at 300K (its supposed to be a constant T simulation).
I was using the Nose Thermostat with the default Q value (=1.0) and I have also tried Q=0.8, 1.2 however, the average temp. is still not rising.
Any suggestions?
I am simulating the solubility of poly methyl methacrylate (PMMA) fragments in a good solvent methyl iso-butyl ketone (MIBK). I start off with an NPT simulation, followed by an NVT simulation, followed by a calculation of interaction (Chi-) parameters.
During my NVT simulation, I notice that the temperature consistently drops from 300K (Room Temp.) to ~ 274K. I want it to stay at 300K (its supposed to be a constant T simulation).
I was using the Nose Thermostat with the default Q value (=1.0) and I have also tried Q=0.8, 1.2 however, the average temp. is still not rising.
Any suggestions?
