Hi,
As mentioned before, you can use the 'dihedral' command. One important
thing to note is that using something like 'dihedral OCCO0 @O @C1 @C2
.O' is probably not what you want, since '.O' will select *all* atoms
named O. You probably want to restrict that to a single residue, e.g.
'dihedral OCCO :1.O ...'.
If you have lots of O-C-C-O and C-O-C-C angles, you can use the
multidihedral command and define a new dihedral type, e.g.:
multidihedral OCCO D1:O:C:C:O out Dih1.dat
and so on. This assumes all the atoms are in the same residue; if not
you'll have to add an offset argument to the dihedral definition (see
the manual for full details).
For creating a histogram of the data use either the 'hist' or the
'kde' analysis commands on the data set(s) created by
dihedral/multidihedral.
-Dan
On Mon, Nov 11, 2019 at 6:21 AM 조준범 <j1300704.gmail.com> wrote:
>
> Hi all,
>
> I have no idea about how to calculate dihedral distribution.
> What command should I use? 'dihedral' or 'multidihedral' or
> 'clusterdihedral'?
>
> I want to see the distribution of O-C-C-O and C-O-C-C of PEO.
>
> Any advice would be grateful.
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Received on Tue Nov 12 2019 - 08:30:02 PST
