Hi.
How to get an accurate average volume for a system, such that the pressure
will be at 1 bar in a subsequent NVT run using this average volume?
Is it ok to use Berendsen barostat with a very small time constant (0.2 ps)
?
(At first I picked 0.1ps, gromacs 4.6.7 told me to use at least 0.2
Hi,
I think that's fine for rapidly forcing the volume to be close to the right
equilibrium value, with low fluctuations. Then switch to gentler NPT (or
constant-volume) for making a proper observation of the pressure.
Mark
On Thu, Nov 6, 2014 at 4:44 PM, Johnny Lu johnny.lu...@gmail.com wrote:
Assume sampling is sufficient in all stages of simulations.
Will the berendsen barostat with this coupling constant give both the
correct average volume and correct average pressure? (despite the
distribution is not canonical)
Will that average pressure change when I switch to NVT ensemble?
Can
