[gmx-users] how to deal with protein rotation

[Tsjerk Wassenaar]

Hi Jinzhi Tan,

This was covered just a few days ago, the solution is using a rotational
constraint.., check the archive...

Cheers,

Tsjerk

Jinzhi Tan wrote:

>Hi,
>I define the comm_grps is protein. when I equilibrate the system containing protein and water, the protein rotate along the com. I must make a bigger box, otherwise the protein will extend out of the water. I wonder if I can remove the rotation of the protein. How can I do? Thank you very much!
>
>ShanShan
>2003-5-19
>
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