Fw: [gmx-users] intermolecular rdfs for a bulky cation
jeevapanijh at yahoo.com
Tue Dec 11 22:26:27 CET 2012
> I need to calculate intermolecular rdfs b/w
> P+14,6,6,6 cations. The cation has three, 6
> carbon tails , a 14 carbon (long) tail and a Phosphorous at the
> I used nrexcl=21 in the .top file.
> I believe this job needs a lot of memory and the job dies after
> some time.
> 1) How can I calculate the intermolecular rdfs for this
> 2) Is my nrexcl value wrong here?
> Thanks for your help
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