AMBER Archive (2007)

Subject: AMBER: question with ptraj loop

From: Vijay Singh (vijayratan.singh_at_gmail.com)
Date: Sat Nov 17 2007 - 10:06:53 CST

dear amber experts,

I looked online but could not find any tangible answer, I have 2 rather
simple questions -

1) does ptraj support loop statements - for loop, while loop....
      i tried using it in a routine way, but i get warning -

   PTRAJ: for (i=2; i<= 64 ; i++)

WARNING in dispatchToken: Token string "for" not found in tokenlist

2) I have 64 residue protein. I wanted to calculate/measure the phi-psi
angles for all residues in the protein and create a 2D histogram over 1000
trajectory frames. In principle I could use the "dihedral" command as many
times, but I was hoping to be able to do it in a more efficient way. Any
suggestions ?

Thanks
Vijay

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu