shahrbanoo karbalaee wrote:
Dear justin
can I use pcouple=yes in pr.mdp ?what is defferent in my data
when I use pcouple=no?
pcoupl = yes doesn't do anything. You have to specify the type of pressure
coupling (grompp should tell you that). For a discussion of the differences of
NVT and NPT (and statistical ensembles in general), do some background reading
on statistical mechanics and thermodynamics. It is hard to say ad hoc whether
or not NPT conditions will change your data.
-Justin
best
sh-karbalaee
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========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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