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
&cntrl
imin=5,
ntx=1,
maxcyc=1,
ntb=0,
ntc=1,
ntf=1,
ntwx=1,
ntwe=0,
ntwr=1,
ntpr=1,
ntt=1,
cut=999,
scnb=2.0,
scee=1.2,
igb=2,
intdiel=1.0,
extdiel=78.5,
gbsa=1,
&end
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.
Thanks.
Regards
Sowmya
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Received on Wed Nov 29 2017 - 05:30:03 PST
