On 14/02/2012 12:38 AM, Weingarth, M.H. wrote:
Thank you very much.
I managed meanwhile to run the simulation with K+ by adding
<<<K+ 19 0.000 0.000 A 1.638e-05 1.184e-06>>>
to my ffnonbonded.itp
I took c6 and c12 parameters (I use gromos 53a6) from Table I of
Effect of Force Field Parameters on Sodium and Potassium Ion Binding
to Dipalmitoyl Phosphatidylcholine Bilayers '
As far as I understand, it is sufficient to add this (and only this
line) line, right ?
Assuming those parameters are suitable for your force field, yes adding
an ion type is pretty simple.
Mark
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
