[gmx-users] crystal, nrexcl

Chetan Mahajan chetanvm10 at gmail.com
Sun Jun 1 00:01:56 CEST 2014

Dear All,

I have TiO2 crystal, in which bonds are not defined. Thus, I think "nrexcl"
term in the [moleculetype] section of topology file would be rendered not
meaningful at all. Any value there for nrexcl (I currently have it as 3)
would not really matter. Could you confirm this please? I ideally I would
not want any nonbonded interactions (even if between neighboring atoms)
excluded at all, since I do not have any bonds.


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