On Fri, Sep 11, 2020, Jorden Cabal wrote:
>I want to calculate cross-correlation between the center of mass of two
>different groups of atoms. I understand the process and have successfully
>calculated for all the atoms in my system using the "matrix" command.
>
>Although I can write a time series data of vectors of COM of the groups I
>am interested in, and then can use my own external code to calculate the
>correlation values, but I want to do it using the "cpptraj" if possible.
>
>I do not understand how I can mask the center of mass of two groups on the
>run under the "matrix" command in the "cpptraj". Please suggest.
Here's an example that might help:
http://archive.ambermd.org/201907/0246.html
In this example, the "groups of atoms" are individual residues, but you
can modify the atom selection masks to group atoms however you want.
...hope this helps....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Sep 11 2020 - 11:30:03 PDT
