英雄不再寂寞 wrote:
Dear gmxers,
I want to perform a constant-NPT MD simulation using gmx. By default,
a,b,c of 3D pbc box can change to compatile with the density. Whether
can gmx change a,b of 3D pbc box but unchange c? Please give me some
hints. Thanks a lot.
Set the compressibility of whichever direction you need to be constant to zero.
This would require anisotropic or semi-isotropic coupling to allow other
dimensions to scale.
-Justin
Yours sincerely,
Chaofu Wu, Dr.
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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