AMBER Archive (2009)

Subject: [AMBER] sander does not print out all residues in range.

From: Maria Mirza (maryamirza_at_gmail.com)
Date: Mon Aug 24 2009 - 23:32:31 CDT

Hello ,

I am running sander using the following input file

 &cntrl
  ntf = 1, ntb = 0, dielc = 1.0,
  idecomp= 4,
  igb = 2, saltcon= 0.00,
  offset = 0.09,
  intdiel= 1.0, extdiel= 80.0,
  gbsa = 2, surften= 1.0,
  cut = 999.0, nsnb = 99999,
  scnb = 2.0, scee = 1.2,

  imin = 1, maxcyc = 1, ncyc = 0,
 &end
Residues considered as REC
RRES 2 270
END
Residues to print
RES 2 270
END
END

However, the output ONLY contains the records for residues 2-269 and nothing
for 270. Residues 270 is a drug bound to this receptor. I just dont
understand what's happening.
There are no error messages or warnings in the output.

The command used is

sander -O -i sander.in -o sander_com.out -p complex.prmtop -c complex.crd

Any suggestions?

Maria 

-- 
Only 'No Differences' can make a difference.
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