[gmx-users] crazy temperatures

2012-03-28 Thread Mark Abraham
On 29/03/2012 9:39 AM, Asaf Farhi wrote: Dear GMCS users Hi. Does anyone know if MD at 2K is feasible? Please start new email threads rather than hijacking old ones. I doubt anybody knows the answer to your question. Force fields are parameterized to reproduce data at around 300K. I

Re: [gmx-users] crazy temperatures

2012-03-28 Thread Warren Gallin
At that temperature most matter is going to be a plasma, not many bonds to be simulated and a lot of free electrons. Warren Gallin On 2012-03-28, at 4:43 PM, Mark Abraham wrote: On 29/03/2012 9:39 AM, Asaf Farhi wrote: Dear GMCS users Hi. Does anyone know if MD at 2K is feasible?

[gmx-users] crazy temperatures

2012-03-28 Thread chris . neale
I disagree. What one is generally trying to obtain with elevated temperatures is enhanced sampling, not temperature-dependent properties. I believe that even TIP4P-EW is not very good at getting the properties of water correct at 600 K, temperatures that are commonly used during replica