[gmx-users] intermolecular rdfs for a bulky cation
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
More information about the gromacs.org_gmx-users