[AMBER] Query regarding density analysis in CPPTRAJ. Raising this issue again.

From: ARITRA MITRA <aritra18.iitg.ac.in>
Date: Tue, 11 May 2021 18:02:38 +0000

Dear Amber Users,
This query is regarding the 'density' analysis in CPPTRAJ. I am running the following script in order to obtain the density distribution of water as a function of box length in the x direction.

parm abc.prmtop
trajin abc.crd
density out wat-density-x.dat name x-axis-wat delta 0.1 x mass :WAT

The output file contains the density values averaged over the entire trajectory (along with the standard deviation values) . For the purpose of my analysis, I wish to calculate the
density values per frame such that in addition
to the box length and density data the time information will also be written out. I need a workaround to bypass the time average feature of the 'density' keyword. Any suggestion on this
topic is highly appreciated.
Thanks in advance.


Aritra Mitra,

Senior Research Fellow,‚Äč

Prof. Sandip Paul's Group,

Department of Chemistry,

IIT Guwahati.

AMBER mailing list
Received on Tue May 11 2021 - 11:30:02 PDT
Custom Search