AMBER Archive (2002)

Subject: Problem

From: Monica (monicdbs_at_iitr.ernet.in)
Date: Fri Nov 29 2002 - 00:35:19 CST

Dear All,

I am running dru-DNA complex in vacuum with NMR restraints.when
I run the following input file :
**************************************
 &cntrl
   imin=1, ncyc=50, maxcyc=2000, nmropt=1, cut=9.0,
   ntpr=100, scee=1.2, ntr=1, scee=1.2, ntb=0, igb=3,
 &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 got the following error
 3. ATOMIC COORDINATES AND VELOCITIES
  
 begin time read from input coords = 0.000 ps
           Begin reading energy term weight changes/NMR restraints
 WEIGHT CHANGES:
 REST 0 1000 1.000000 1.000000 0 0
 RESTRAINTS:
 Requested file redirections:
  LISTOUT = POUT
  DISANG = cgadmhb_lessout
 Restraints will be read from file: cgadmhb_lessout
 Here are comments from the DISANG input file:
 #
 # 1 DC5 H1' 1 DC5 H2'1 2.20 2.60
 Error: Atom 1 in following group definition is greater than total # atoms
  515 ~
***************************************************
Please note that I have already run this cgadmhb_lessout restraint when I
run this complex in water
Please help
Thank you
Monica
IITR