AMBER Archive (2005)

Subject: AMBER: ptraj analysis

From: Tatyana B Mamonova (tbm_at_andrew.cmu.edu)
Date: Mon Mar 28 2005 - 11:24:55 CST

Dear Amber users,
  
I am trying to do trajectory analysis using Ptraj (matrix) (I am using Ptraj from Amber8). My trajectory file was generated from AMBER7/sander (PME), and it recorded the coordinates of one macromolecule. The following are what I did and used. I was hoping that you could help me.
 
 
 trajin mytrajectory
  
 rms first @CA
 matrix covar name mcovar @CA out mcovar.dat
 analyze matrix mcovar out evec.pev vecs 5
 go
 
  
 PTRAJ: Analyzing accumulated data
 
  ** On entry to DGEMV parameter number 3 had an illegal value
 
  
 
Thanks a lot,
tanya

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