Dear sir
I want to run MD simulation for a protein in a TIP3P water box with
average 7100 atoms for 20 ns with step length of 0.001 ps. I am using NPT
ensemble with Langevin dynamics and periodic boundary conditions. After 6
ns of mds the run stopped with the following error " peek_ewald_inpcrd:
SHOULD NOT BE HERE <
http://archive.ambermd.org/201103/0197.html>"
what can I do to fix this problem and continue running the simulation again
?!
I have the following control file !
imin=0, nmropt=0,
ntx=5, irest=1, ntrx=1,
ntxo=1, ntpr=100, ntwr=100,
iwrap=1, ntwx=100, ntwv=0, ntwe=0,
ioutfm=0, ntwprt=0, idecomp=0,
ntf=2, ntb=2, igb=0, nsnb=1,
ipol=0, gbsa=0, iesp=0,
dielc=1.0, cut=10.0, intdiel=1.0,
ibelly=0, ntr=0,
nstlim=5000, nscm=500, nrespa=1,
t=0.0, dt=0.001, vlimit=20.0,
ntc=2, jfastw=0, tol=0.00001,
Tempi=310.0 , Temp0=310.0 , ntt=3, tautp=0.5, gamma_ln=2,
pres0=1.0, ntp=1, taup=2,
Thanks in Advance !
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Received on Sat Nov 22 2014 - 08:00:02 PST
