Pan Wu wrote:
Hello everyone,
Is there any advantage of using NPT ensemble over NVT? Seems people
doing simulation with gromacs like to use NPT (for protein + solvent
system). However, for NPT, there is one parameter "compressibility"
which is tricky to choose; for NVT, it is so simple.
Can anyone give me some suggestion or explanation on this part?
Background reading on statistical mechanics would help :) Basically, the
ensemble you choose must represent some conditions, either constant volume or
constant pressure.
Perhaps you can get some more useful advice about compressibility if you
describe your system. For aqueous systems (as the manual advises), the
compressibility of water is sufficient. For other media, compressibility data
can be found in a number of sources, i.e. The Handbook of Chemistry and Physics.
-Justin
Thank you very much in advance!
Sincerely
Pan Wu
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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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