Hi lammps users,
I ran same system in two different machines, but when i plotted PMF its quite different,
I’m using 14MAY12 version on both machines…
system : Dimerization of molecule in bulk organic solvents.
PMF profile is quite different, IS this expected ??
Any help is greatly appreciated…
THANKS IN ADVANCE…
Hi lammps users,
I ran same system in two different machines, but when i plotted PMF its
quite different,I'm using 14MAY12 version on both machines...
system : Dimerization of molecule in bulk organic solvents.
PMF profile is quite different, IS this expected ??
how should anybody know? there are *so* many ways
to mess up such a calculation.
also, what does "different" mean? MD is by nature chaotic
and the employed floating point math doesn't commute,
i.e. calculations are likely to diverge significantly after
about 10,000 MD steps.
steered MD is well documented in the published literature
including publications discussing the necessary requirements
to get accurate and reproducible results.
my zeroth order guess would be that you chose
your system setup in an unfortunate way, so that
comparison is difficult.
Any help is greatly appreciated...
the quality of help depends largely on the quality of
information. few information, few help.
axel.