[gmx-users] High temperature simulations

[Erik Lindahl]

On Monday, Mar 3, 2003, at 14:22 US/Pacific, Attila Borics wrote:

> Hi,
>
> Did anyone do simulations on elevated temperature (498K)?
> What should I be aware of when applying high T?
> Thanks

There shouldn't be any particular issues; the only "problem" you might 
run into is that the kinetic energies are going to be almost a factor 
two higher, so you will be putting more strain on bond constraining 
algorithms and the integrators - the obvious solution to this (if you 
have problems) is to reduce your timestep.

Cheers,

Erik