AMBER Archive (2007)

Subject: AMBER: imin=5 and inptraj

From: Nikola Trbovic (nt2146_at_columbia.edu)
Date: Sat Aug 11 2007 - 15:11:08 CDT

Dear Amber community,

I would like to reanalyze one of my trajectories with the imin=5
functionality of sander. I read in the archives that amber9 sander does
not support the -y flag anymore, but that the -x flag should be used
instead. I cannot get it to work however. Executing the command

sander -i in -o out -p prmtop -c rst -x mdcrd -O

produces no error but finishes instantaneously without doing anything.
Inspection of the output reveals the following lines:

   4. RESULTS
--------------------------------------------------------------------------------

 POST-PROCESSING OF TRAJECTORY ENERGIES
 Trajectory file ended

Here's the input file:

Energy Calculation
 &cntrl
   imin=5, maxcyc=1,
   dx0=0.00000001, ntpr=1,
 /

What am I doing wrong?

Many thanks in advance,
Nikola

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