AMBER Archive (2008)

Subject: AMBER: matrix correl

From: Steve Seibold (seibold_at_chemistry.msu.edu)
Date: Wed Sep 03 2008 - 13:40:28 CDT

Hello Amber

I am trying to calculate a correlation matrix as follows in my ptraj
command

 

"matrix correl name TEST :3_at_CA, C :16_at_CA, C out file.dat byres mass"

 

As the output is being printed to the screen, "PTRAJ: matrix correl name
TEST :3_at_CA, C :16_at_CA, C out file.dat byres mass"

                                                                 Mask []
3 atoms

                                                                 Mask []
3 atoms

 
"Warning in ptraj, matrix: matrix only stored if no mask2,"

 

I don't understand this error. I need two variables for a correlation
and ptraj does recognize them it just does not print out a "file.dat"
when it's done.

 

I must be missing something fundamental here. Could someone please
explain to me what I am doing incorrect and if my understanding is not
accurate?

 

Steve

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu