[gmx-users] Pressure Question

Johnny Lu johnny.lu128 at gmail.com
Tue Nov 4 18:00:28 CET 2014


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

Thanks again.

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