How best to regulate temperature during aMD?
Posted: Tue Jul 17, 2018 11:15 pm
Hi all,
I noticed that with the same system (4x4x4nm of water), same boost parameters (both E and alpha), that NAMD and OpenMM give different temperatures. Specifically, the AMDIntegrator results in a temp of about 325K, whereas NAMD stays at 300K. Adding an Andersen thermostat (since i wasn't sure if the AMDIntegrator will regulate temperature by itself) doesn't help, if anything it introduces more temperature fluctuations. For NAMD I used langevin dynamics with a damping coefficient of 1/ps (same damping as the Andersen thermostat in openmm but I realise this is different thermostating).
Should boosting the total potential energy in aMD actually increase the temperature? And should this be rectified with a thermostat?
I have attached a picture of 100ps of aMD in either NAMD or OpenMM-with or without the Anderson thermostat.
Thanks for your time!
lewis
I noticed that with the same system (4x4x4nm of water), same boost parameters (both E and alpha), that NAMD and OpenMM give different temperatures. Specifically, the AMDIntegrator results in a temp of about 325K, whereas NAMD stays at 300K. Adding an Andersen thermostat (since i wasn't sure if the AMDIntegrator will regulate temperature by itself) doesn't help, if anything it introduces more temperature fluctuations. For NAMD I used langevin dynamics with a damping coefficient of 1/ps (same damping as the Andersen thermostat in openmm but I realise this is different thermostating).
Should boosting the total potential energy in aMD actually increase the temperature? And should this be rectified with a thermostat?
I have attached a picture of 100ps of aMD in either NAMD or OpenMM-with or without the Anderson thermostat.
Thanks for your time!
lewis