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#36647 11/10/17 03:00 AM
Joined: Aug 2009
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lqz Offline OP
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Dear all:

I have the following code to calculate the angle between two selections,

ENTEr V1 VECT xyz A1 10 CA A1 20 CA
ENTEr V2 VECT xyz A2 10 CA A2 20 CA

trajectory firstu 1 nunit 1 skip 1

MANTIME V1 DOTP V2

write V1 dumb time unit 11
*
write V2 dumb time unit 12
*


I am wondering where I can find the crossing angle between those two selections. I have fort.11 and fort.12 files generated after the run, and both of them have three columns of data.

Thanks a lot.

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rmv Online Content
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The 1st data column (x) of each has the result data, with the cosine in unit 11, and the angle in unit 12

Here's an alternative that simply writes out the angle:

ENTER dp VECT DOTP A1 10 CA A1 20 CA A2 10 CA A2 20 CA
trajectory firstu 1 nunit 1 skip 1
mantime dp acos
open unit 11 write card name angle.dat
write dp dumb time unit 11
*


Rick Venable
computational chemist

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lqz Offline OP
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Thank you Rick for the help.

I have another question based on above. If calculating the crossing angle between the principle axis of two molecules, can the following work?

ENTEr V1 INERTIA SELE SEGID A1 END
ENTEr V2 INERTIA SELE SEGID A2 END

.....

MANTIME V1 DOTP V2


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