Hi Matthew,
could the vector or multivector commands in cpptraj do that for you? There
is no minimum distance option afaik, but depending on how big your groups
are, you could get all vectors and then look at the xyz components of the
one with minimum length.
Kind Regards,
Thomas
On Thu, Mar 9, 2023 at 7:21 PM Matthew Guberman-Pfeffer via AMBER <
amber.ambermd.org> wrote:
> Dear AMBER Community,
>
> Is there a way to print out with CPPTRAJ the x, y, and z components of the
> minimum displacement between two groups?
>
> I know that the mindist option to nativecontacts will give the minimum
> distance, but I need the x, y, and z components used to compute that
> distance. If I need to add a print statement to the source code, can you
> please direct me to where I should do that?
>
> Best,
> Matthew
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
*Dr. Thomas Steinbrecher*
Principal Scientist CADD
Roche Pharma Research and Early Development
Roche Innovation Center Basel
F. Hoffmann-La Roche Ltd
Bldg. 092/3.92
Grenzacherstrasse 124
4070 Basel
Switzerland
Phone +41 61 682 1319
mailto: thomas.steinbrecher.roche.com
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Mar 10 2023 - 02:00:02 PST
