Hello,
I want to use some NMR restraints in a simulation. The same simulation
without the restraints runs fine. I followed the Refinement of a DNA Duplex
tutorial to prepare the restraint file (distance and torsion angle
restraints). When I introduce the restraints I get the following message:
[1]+ Floating point exception/usr/local/amber7/exe/sander -O -i...
I have also tried to use only one restraint in order to minimise the
possibility of an error but I still get the same message. Here is the input
file I used:
&cntrl
imin=0, ntx=1, nmropt=1, ipnlty=1, pencut=-0.001,
ntwr=1000, ntwx=200,
ntf=2, ntb=2, cut=12.0, ibelly=0,
nstlim=80000, dt=0.001,
temp0=298.0, tempi=0.0, ntt=1,
ntp=1, taup=2.0, npscal=1,
ntc=2,
&end
&wt
type='TEMP0', istep1=0, istep2=10000,
value1=0.0, value2=298.0,
&end
&wt
type='TEMP0', istep1=10001, istep2=80000,
value1=298.0, value2=298.0,
&end
&wt
type='REST',istep1=0,istep2=10000, value1=0.01,
value2=1.0, &end
&wt
type='REST',istep1=10001,istep2=80000,value1=1.0,
value2=1.0, &end
&wt
type='END' &end
LISTOUT=POUT
DISANG=RST
The output file looks like this:
WEIGHT CHANGES:
TEMP0 0 10000 0.000000 300.000000 0 0
TEMP0 10001 80000 300.000000 300.000000 0 0
REST 0 10000 0.010000 1.000000 0 0
REST 10001 80000 1.000000 1.000000 0 0
RESTRAINTS:
Requested file redirections:
LISTOUT = POUT
DISANG = RST
Restraints will be read from file: RST
Here are comments from the DISANG input file:
#
# 1 VAL HA 2 ILE HN 1.8 2.7
Number of restraints read = 57
Done reading weight changes/NMR restraints
Number of triangulated 3-point waters found: 0
Is the Floating point exception anything else than dividing by zero?
Many thanks for the help,
John
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Received on Wed Feb 25 2004 - 14:53:00 PST
