Hi, I'm interested in using models that require Thole polarization in Gromacs but I'm having trouble understanding the syntax of the [thole_polarization] entry because it is not yet explained in the manual. I've looked online for examples but could not find any that applied to the case I am interested in. Can someone send me an example file where this parameter is used in a simulation containing more than one type of molecule (e.g. water and Mg2+)?
I found one example on the Gromacs lists (http://lists.gromacs.org/pipermail/gmx-developers/2006-March/001571.html) : ;[ thole_polarization ] ;dipole 1 dipole 2 ;at1 at2 at1 at2 func const pol dip 1 pol dip 2 1 5 6 9 2 2.6 0.001237576 0.001217571 The problem is that in this example I can only specify Thole polarization-type interactions between atoms belonging to the same molecule because these interactions are described by atom id, not atom type (I tried using atom types, without success). Can anyone point me in the right direction? Thank you, Ana -- View this message in context: http://gromacs.5086.n6.nabble.com/Thole-polarization-between-different-molecules-tp4999928.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
