Problem is that PMEMD.MPI does not give any trajectories out (-x mdcrd), SANDER.MPI at the same
time does give trajectories... what could be the reason.
Settings
are:
&cntrl
cut=8.0,
dt=0.001,
gamma_ln=1,
ig=-1
igb=0,
imin=0,
irest=0,
isgld=0
!iwrap=1,
nscm=0,
nstlim=100000,
ntb=2,
ntc=1,
ntp=1,
ntpr=1000,
ntr=0
ntt=3,
ntwr=1000,
ntwx=10,
pres0=1,
taup=1,
temp0=300,
tempi=0,
tempsg=1
/
Thanks!
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Received on Mon Apr 04 2011 - 10:30:04 PDT
