Dear:
I am testing the latest lipids 11 FF with NPgamaT and I found that
my POPE shrinked with NPgamaT. here is one of my NPgamaT input file
equilibration
&cntrl
imin=0, irest=1, ntx=5,
nstlim=1000000, dt=0.002,
ntc=2, ntf=2,
cut=10.0, ntb=2, ntp=3, taup=2.0,
ntpr=5000, ntwx=5000, ntwr=50000,
ntt=1,
iwrap=1,
temp0=310.0,
csurften=3, ninterface=2, gamma_ten=60,
restraintmask=':PE &!.H, 1-311 &!.H',
restraint_wt=50.0
/
the harmonic restrain on POPE head and protein was stripped off from
50-->0 gradually over 20 ns (with 12 input file). However, at the end of
equiliration, I found that bi-layer lipids shrink ed dramatically: I
only saw one layer lipids and the original bi-layer crossed with two
each other....
Does anybody have any idea for this?
thank you very much
BEST
Albert
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Received on Mon May 14 2012 - 00:00:03 PDT
