Hi AMBER users
I got a problem that cropped up when i was executing my restart
file.Im getting an error-"Bad value during floating point read"when i
execute command.Im now in heating stage and im getting NaN values
(**********)in my restart file.One of the molecule moves fastly from
its position and is there any command to pull the molecule again to
its position.This is the input file what i ve used,
Stage 1 heating of nmrvii 300 to 325K
&cntrl
imin=0, irest=1, ntx=5,
nstlim=10000, dt=0.0005,
ntc=2, ntf=2,
ntt=1, tautp=1.0,
tempi=300.0, temp0=300.0,
ntpr=50, ntwx=50,
ntb=0, igb=1,
cut=999.,rgbmax=999.
/
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Received on Fri Feb 08 2013 - 02:30:03 PST
