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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Received on Mon Aug 24 2009 - 22:00:07 PDT
