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From: David A Case <david.case.rutgers.edu>

Date: Sun, 28 Jun 2020 15:33:40 -0400

On Sun, Jun 28, 2020, xmgign.126.com wrote:

*>I want to calculate the angle between two planes. The two planes do not
*

*>share any atoms. Therefore, it is necessary to define two planes through
*

*>6 atoms. Is there a method in Ambertools that can do such calculations?
*

The formulas you need are all given here (and in many other places, of

course):

https://en.wikipedia.org/wiki/Plane_(geometry)

See esp. section 2.8, for the angle between two planes.

You can use various commands in cpptraj to do this, which might be useful

if you need to compute this angle for many different sets of coordinates.

See the vectormath capability in cpptraj: if you have two vectors in the

first plane, the cross-product with give you the normal to that plane;

ditto for second plane. Then the "dotangle" function will give you the

angle you want (or 180 - the angle you want--you need to take care with

how the cross products are computed if there are no atoms in common

between the two planes.)

...good luck....dac

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Received on Sun Jun 28 2020 - 13:00:03 PDT

Date: Sun, 28 Jun 2020 15:33:40 -0400

On Sun, Jun 28, 2020, xmgign.126.com wrote:

The formulas you need are all given here (and in many other places, of

course):

https://en.wikipedia.org/wiki/Plane_(geometry)

See esp. section 2.8, for the angle between two planes.

You can use various commands in cpptraj to do this, which might be useful

if you need to compute this angle for many different sets of coordinates.

See the vectormath capability in cpptraj: if you have two vectors in the

first plane, the cross-product with give you the normal to that plane;

ditto for second plane. Then the "dotangle" function will give you the

angle you want (or 180 - the angle you want--you need to take care with

how the cross products are computed if there are no atoms in common

between the two planes.)

...good luck....dac

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Received on Sun Jun 28 2020 - 13:00:03 PDT

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