[gmx-users] intermolecular rdfs for a bulky cation

Jeevapani Ha jeevapanijh at yahoo.com
Tue Dec 11 19:18:39 CET 2012


I need to calculate intermolecular rdfs b/w atoms of P+14,6,6,6 cations on gromacs. The cation has three, 6 carbon tails ,  a 14 carbon (long) tail and a P at the center. 

I used nrexcl=21 in the .top file.

I believe this job needs a lot memory and the job dies after some time.

1) How can I calculate the intermolecular rdfs for this system?

2) Is my nrexcl value wrong here?

Thanks for your help

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