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
Received on Thu Nov 28 2002 - 22:35:19 PST
