Baofu Qiao wrote:
Hi all,
After a 3ns MD run, I took a look at the .log file, and found the
potential is positive. How could it be?! I wonder what is the problem.
The standard deviation of density is small, while the SD of potential is
big. Is the system not equilibrated (if yes, why the sd of density is so
small?)? Or there is something wrong with the force field (I used
OPLS-aa, while some parameter of sulfonate are taken from Ionic liquid
publication, because I didn't find related parameters)? Or something
else I have no idea? How to solve it?
Your bonded terms are much larger in magnitude than your nonbonded
potentials. It's hard to diagnose when you haven't told us anything
about the contents of your simulation system.
PS: A subsequent md at lower temperature (340K) gives negative
potential, however the sd of potential is still quite big: -819(+-)231
kJ/mol.
Thus it would seem your force field may be unsuited to elevated
temperatures.
Mark
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