[AMBER] Change covar matrix precision when crdaction is used

From: Guadalupe Alvarez <gualvarez.unsam.edu.ar>
Date: Wed, 26 Aug 2020 16:56:39 -0300

Dear AMBER users,
I am calculating a covariance matrix with CPPTRAJ that comes with AMBER 18.
It is possible that the command *precision* don't work when the *crdaction*
command is used?
This is my script:
parm ./myparm.prmtop
trajin ./mytraj.nc
strip :WAT,K+,Cl-
rms first :1-405.CA

average crdset md-average ## Create average structure and rms fit to
createcrd md-traject ## save trajectory

crdaction md-traject rms ref md-average :1-405.CA # Fit to average

crdaction md-traject matrix covar name md-covar :1-405.CA out covar-CA.dat
precision covar-CA.dat 10 6

The output covariance matrix I get has three decimals and I need more,
because when I do the diagonalization I get more than 6 negative
eigenvalues. When I don't use the *crdaction, *I get the number of decimals
I ask. I can`t find an answer in the manual. Am I doing something wrong?

Thanks very much!
Best regards,

AMBER mailing list
Received on Wed Aug 26 2020 - 13:00:02 PDT
Custom Search