[gmx-users] Re: general question about molecule.rtp and pdb2gmx

Sergey gandalfgray at yandex.ru
Tue Aug 27 20:16:29 CEST 2013

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.


27.08.2013, 20:42, "Valentina" <valentina.erastova at durham.ac.uk>:
> 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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