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

Alex nedomacho at gmail.com
Tue Jun 5 10:37:22 CEST 2018


pcoupltype = semiisotropic

and set zero compressibility in the z-direction.


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

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