On 8/27/13 4:25 PM, Valentina wrote:
Yes - own parameters. Just thought gen-pairs in [ defaults ] should prevent
this output.
No, that's not how gen-pairs works. There are many excellent explanations of
how it works in the list archive, but suffice it to say it does not affect the
appearan
Yes - own parameters. Just thought gen-pairs in [ defaults ] should prevent
this output.
Thank you
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Yes, can remove.
However, ability to remove don't depend on our desire,
but depend on Force field set of rules. If molecule
was parametrized with 1-4 LJ, it is not desirable to remove it.
If it is in-house force field which ignore 1-4 LJ, then one can
safely remove it.
Sergey
27.08.2013, 20:42
Ok, thank you!
I was hoping for an easier job.
My system is anyhow flying apart - trying to spot a problem. Hence trying.
One more question - [ pairs ] get automatically generated. But I don't need
1-4 LJ. So I can just remove them?
Thank you
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