[gmx-users] Pressure Question

Mark Abraham mark.j.abraham at gmail.com
Wed Nov 5 18:16:51 CET 2014


That's hard to say. You'd need to do multiple converged simulations at each
set of conditions to know. First, make sure you've made a significant
observation of the pressure.


On Tue, Nov 4, 2014 at 6:00 PM, Johnny Lu <johnny.lu128 at gmail.com> wrote:

> Hi.
> If my NVT simulation of a protein in 30k molecules of water has a pressure
> of 11 bar (error 0.5 bar from g_energy), will the dynamics (not
> distribution of conformations) change enough that the mechanism inferred
> from this simulation be significantly more unreliable than the mechanism
> inferred from a 1 bar simulation? (Will the reviewers cut my paper into
> ribbons?)
> Thanks again.
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