Hi,
You can use the cpptraj 'center' with the 'point <X> <Y> <Z>' command
to do this and then write out a PDB (via e.g. 'trajout') that could be
read by LEaP. See the manual for full details.
-Dan
On Thu, Dec 24, 2020 at 8:07 AM Eduardo R. Almeida
<eduardoe.r.a.hotmail.com> wrote:
>
> Dear Amber users,
>
> I would like to know if it is possible to define a position for the center of mass (COM) of the solute in a simulation box by using the xleap/tleap programs. I'm asking it since I saw that in the Gromacs package one can define a position for the COM of a solute, for example at (3.280, 2.181, 2.4775)nm in a box dimensions (6.560, 4.362, 12.000) nm. If so, could someone help me ?
>
> Sincerely,
>
> Eduardo.
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Received on Wed Dec 30 2020 - 07:00:02 PST
