Re: angles

From: Giacomo Fiorin (giacomo.fiorin_at_temple.edu)
Date: Thu Mar 31 2011 - 18:05:28 CDT

That would be kcal/mol, since they are energy terms for the whole system.

Only if you were looking for a specific angle or dihedral, it would make
sense to plot its value in degrees.

Giacomo

---- ----
  Dr. Giacomo Fiorin
  ICMS - Institute for Computational Molecular Science - Temple University
  1900 N 12 th Street, Philadelphia, PA 19122
  giacomo.fiorin_at_temple.edu
---- ----

On Thu, Mar 31, 2011 at 4:57 PM, flavio seixas <oivalf_nix_at_yahoo.com> wrote:

> Hi
> I was analyzing the output of the namdstats.tcl script and a question
> arises,
> Tipical output gives BOND, ANGLE, DIHED, IMPROP, ELECT, etc.
> And typical output Unities from this script are Angstrons for length,
> kcal/mol for energy, Kelvin for temperature, and bar for pressure.
> Howerver, what about ANGLE, DIHED, IMPROP? They unities are in kcal/mol or
> degrees???
>
> Thanks for any help.
>
>
>
>
>
>

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:23:47 CST