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

[Justin A. Lemkul]

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

========================================