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From: Jose Borreguero <borreguero.gmail.com>

Date: Wed, 16 Jul 2014 19:40:48 -0400

Dear Amber users,

I want to calculate the time autocorrelation function of a dihedral angle.

I've used dihedral command from cpptraj to get the angle. For instance:

dihedral theta .Si6 .C18 .C20 .C24 out theta.dat

Command timecorr requires a vector as input, so I guess my question is how

do I translate dataset theta into vector set (cos(theta), sin(theta), 0) so

that I can feed it to timecorr.

Related question: with output file theta.dat I can create file vector.dat

with columns cos(theta), sin(theta), and 0. Then is it possible to read

file vector.dat into a vector set that I can pass to timecorr?

Best regards,

-Jose Borreguero

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http://lists.ambermd.org/mailman/listinfo/amber

Received on Wed Jul 16 2014 - 17:00:02 PDT

Date: Wed, 16 Jul 2014 19:40:48 -0400

Dear Amber users,

I want to calculate the time autocorrelation function of a dihedral angle.

I've used dihedral command from cpptraj to get the angle. For instance:

dihedral theta .Si6 .C18 .C20 .C24 out theta.dat

Command timecorr requires a vector as input, so I guess my question is how

do I translate dataset theta into vector set (cos(theta), sin(theta), 0) so

that I can feed it to timecorr.

Related question: with output file theta.dat I can create file vector.dat

with columns cos(theta), sin(theta), and 0. Then is it possible to read

file vector.dat into a vector set that I can pass to timecorr?

Best regards,

-Jose Borreguero

_______________________________________________

AMBER mailing list

AMBER.ambermd.org

http://lists.ambermd.org/mailman/listinfo/amber

Received on Wed Jul 16 2014 - 17:00:02 PDT

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