[gmx-users] Center of mass restraints

[Justin Lemkul]

On 11/12/19 9:45 AM, Daniel Burns wrote:
> Thanks Justin,
>
> You're generous with your time, thank you.
>
> The coordinate file where all the ligand atoms are set to the COM
> coordinates, will that be pasted in place of the actual ligand coordinates
> in the "complex.gro" file or how do I incorporate that into the run?

Replace the ligand coordinates in a separate file, which is passed to 
grompp -r.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
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