problem in PME

From: Monica <monicdbs_at_iitr.ernet.in>
Date: Tue 12 Nov 2002 18:42:21 +0500 (GMT)

Dear Amberites,
I am running DRU-DNA complex on AMBER6 in vacuum.When I am running
Minimization.
It shows following error:
****************************
 Ewald PARAMETER RANGE CHECKING:
 parameter skinnb+cutoffnb: (nonbond list cut) has value 0.90000E+01
 This is outside the legal range
 Lower limit: 0.00000E+00 Upper limit: 0.00000E+00
 Check ew_legal.h
******************************************
My input file is:
 
 B&cntrl
   imin=1, ncyc=50, maxcyc=1000, nmropt=1, cut=8.0,
   ntpr=100, ntb=1, scee=1.2, ntr=1, scee=1.2
 &end
 &wt type='REST', istep1=0,istep2=1000,value1=1.0,
            value2=1.0, &end
 &wt type='END' &end
LISTOUT=POUT
DISANG=cgadmhb_lessout
restrain
  10.0
RES 1 14
END
END
******************************************
I am not understanding why lower and upper limit are same in Ewald
PARAMETER RANGE CHECKING .I have checked ew_legal.h file but I could not
get head and tail of it.
Please help.
Thank you
Monica
IITR
India
Received on Tue Nov 12 2002 - 05:42:21 PST
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