[AMBER] Post processing of trajectory

From: Sowmya Indrakumar <soemya.kemi.dtu.dk>
Date: Wed, 29 Nov 2017 13:04:42 +0000

Dear Amber users,

I'm following this tutorial : http://spider.irb.hr/tutorial2/Tutorial2.htm#_C)_Extracting_the_Total_Energies

Under *Evaluating the energies using an implicit scoring function*, they calculate the energy of every frame using the following as input parameters:

imin=5 post processing of trajectory

and submit the job using the following the command:

$AMBERHOME/exe/sander -O -i min.in -o min.out -p ../metp8.top -x ../prep/alav-sm.crd -c ../min.rst

When I run this, I get this messsage in the output file (-o): error in reading namelist cntrl

When I try the same input file with imin=1, it calculates the energy for one structure.

Also, when the scnb and scee flags are removed with imin=5, I get the following message: Error opening unit 24: File "inptraj" is missing or unreadable

Is there any problem with the input file?

Any help is appreciated.




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Received on Wed Nov 29 2017 - 05:30:03 PST
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