Dear Amber users,
I have carried out MD simulation for a NMR
structure of a small peptide (implicit solvation). During the
heating stage, the coordinates of the restart files are observed to
contain *******. The error says : bad value during floating point
read....
The input file used:
&cntrl imin=0, irest=1, ntx=5, nstlim=40000, dt=0.0005,
ntc=2, ntf=2, ntt=1, tautp=1.0, tempi=300.0, temp0=325.0, ntpr=50,
ntwx=50, ntb=0, igb=1, cut=999.,rgbmax=999. /
I have tried the
other options also, ntxo=2, ioutfm=1,
Thanks in advance...
with regards,
Venkat
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Received on Fri Feb 08 2013 - 00:30:02 PST
