On 7/25/14, 7:35 AM, Cyrus Djahedi wrote:
There is something else. I also tried using mk_angndx to generate an index file prior to
using g_angle by: mk_angndx -s C0.tpr -type angle
It generates a lot of different angle group that I can not identify. Each line
in the index-file has 9 atoms in
: [gmx-users] Angle group
Message-ID: 53cf9cef.3070...@vt.edu
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
On 7/23/14, 5:58 AM, Dr. Vitaly Chaban wrote:
Use g_angle and your index file must contain triples of the involved atoms.
if I remember correctly, this route provides
On 7/24/14, 8:55 AM, Cyrus Djahedi wrote:
I tried using g_angle with an index file defining the three atoms that make up the bond
as Group12 ( O1_C1_C4) has 960 elements. I get:
Group 0 ( System) has 27396 elements
Group 1 ( Other) has 6768 elements
Hi!
Im simulating the stretching of a cellulose fibril in the longitudinal plane.
It's made up of 16 polymers chains that are 10 cellobiose units in length, and
each cellobiose unit is connected through a glucosidic bond. Lets say I want to
get an average value of the angle that forms between
Use g_angle and your index file must contain triples of the involved atoms.
if I remember correctly, this route provides a gaussian-type
probability distribution, i.e. not evolution vs. time.
Dr. Vitaly V. Chaban
On Wed, Jul 23, 2014 at 9:53 AM, Cyrus Djahedi cyrus...@kth.se wrote:
Hi!
Im
On 7/23/14, 5:58 AM, Dr. Vitaly Chaban wrote:
Use g_angle and your index file must contain triples of the involved atoms.
if I remember correctly, this route provides a gaussian-type
probability distribution, i.e. not evolution vs. time.
The default behavior is to produce a distribution,
