[gmx-users] position restraints

[Mark Abraham]

Hi,

I believe so, and no, respectively.

Mark

On Thu, Jul 28, 2016 at 9:20 PM Irem Altan <irem.altan at duke.edu> wrote:

> Hi,
>
> When I define force constants for position restraints, are the axes x, y,
> and z fixed according to the box/unit cell? Is there a way to change them
> for each protein atom to achieve the most general form of a harmonic
> potential?:
>
> V = 1/2*k11*x^2 + 1/2*k11*x^2 + 1/2*k11*x^2 + k12*x*y + k13*x*z + k23*y*z
>
> Best,
> Irem
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