[AMBER] changing maximum number of frames for mmpbsa.py

From: Chris Chris <alpharecept.yahoo.com>
Date: Sat, 19 Mar 2011 09:27:03 -0700 (PDT)

I am using amber 11/mmpbsa.py. I have not been able to process my results
thusfar and believe I have found the result:

PTRAJ: Processing input from file _MMPBSA_cenptraj.in
PTRAJ: trajin g1tetra_prod_mdx1 6000 8000 1
  Checking coordinates: g1tetra_prod_mdx1
Rank: 0 Atoms: 29291 FrameSize: 711797 TitleSize: 81 NumBox: 3 Seekable 1
FYI ptrajSetupIO(): trajin stop value (8000) is greater than the number of sets
read in.
Setting stop to the maximum value (5000)
WARNING in ptrajSetupIO(): trajectory start is > stop; no
configurations will be processed

I specified frames that exceed the maximum value, thus the program will not
process the trajectories.

How can I change this maximum value? I ran the production sims for 10ns and am
interested in frames 6000-8000.


AMBER mailing list
Received on Sat Mar 19 2011 - 09:30:02 PDT
Custom Search