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
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?
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
3 matches
Mail list logo