[gmx-users] Performing MD simulations in presence of trivalent cations.

soumadwip ghosh soumadwipghosh at gmail.com
Mon Sep 8 18:28:44 CEST 2014

Hello gmx users,
                          I am currently working on the ion dependent
persistence length calculations of RNA strands.I want to calculate it in
presence of multivalent cations like Al3+ and Co3+. I guess in order to do
that we have to include the specifications of these ions (either one) in
the ions.itp file mentioned in the force field directory. My question is
whether mentioning the charge +3 and giving a name (say Al) and mass of the
ion would be sufficient enough for it or some other protocols are
required.Also, is there any force field which will be suitable for such
cations? I am not a professional in this field and any sort of help will be
highly appreciated.


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