[gmx-users] keep the size of simulation box constant in one direction

[Alex]

http://manual.gromacs.org/online/mdp_opt.html#pc

pcoupltype = semiisotropic

and set zero compressibility in the z-direction.

Alex


On 6/5/2018 2:25 AM, 凌未风 wrote:
> Hi there,
>
> I am simulating a membrane using charmm force field, unfortunately I always found huge fluctuation of the box size. I am wondering whether it is possible to fix the box size in the z direction, and allow pressure coupling in xy directions? How could we set up this in the mdp files?
>
> Thanks a lot for your time and help.
>
> Sincerely yours,
> Ruoxu Gu