[gmx-users] Can gmx change a, b of 3D pbc box but remain c in constant-NPT MD?

Justin A. Lemkul jalemkul at vt.edu
Sat Mar 12 13:12:45 CET 2011

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.


> Yours sincerely,
> Chaofu Wu, Dr.


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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