On 24/02/2012 7:35 AM, Denny Frost wrote:
Dear all,
I am trying to equilibrate a solvent of pure ionic liquid. The system
keeps exploding (after 2-5 ns) and I am not sure why, though I believe
coulombic interactions are to blame. This is because the Coul-SR term
is negative, but the Coul. recip term is very positive throughout the
entire run (giving the entire system a positive potential energy). I
think this means that the short-range electrostatics are okay, but the
long range electrostatics (calculated with PME) are not. Does anybody
have any suggestions as to why this would happen? I have used the
exact same PME input parameters for another ionic liquid that works
just fine. They are listed below.
rcoulomb = 1.2
fourierspacing = 0.12
pme_order = 4
ewald_rtol = 1e-5
The most likely explanation for this is a problem linking the
executable, perhaps dynamically. The FFT process is then garbage which
normally generates inappropriate values for Coul. recip. terms. I'd
suggest re-compiling GROMACS, perhaps using static linking. You could
use the GROMACS built-in fftpack for simplicity while diagnosing.
Mark
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