Thank you all for your advices.
Now I am using a cut off of 8 A, and all works well.
I set in the minimization input file ntf = 2, and I have no more
problems during minimization. Now the question is: is this correct, or
just a trick which can badly affect following steps?
Indeed, I also tried to run heating and pressure equilibration steps,
and final density is very close to the experimental one.
However, now I try to run minimization without that parameter (ntf =
2), for 10 steps, in order to see which is the most critical atom, as
you said.
Hydrogen atom type in propylene glycol is "H1".
Thank you again!
Tommaso
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Received on Wed Jan 26 2011 - 02:30:02 PST
