Re: [votca] Issues with a charged molecule

Hi Romnik, One simple thing you could try is increase the min distance in the options file and see if that helps. There could be other issues depending upon how you coarse-grain the water molecules and how you assign the charges in the CG topology. If you could please send us the input files, I

Re: [votca] Issues with a charged molecule

2017-03-22 5:55 GMT-06:00 Rom : > Hi all :) > > I am working on a system where I have a large charged dye molecule, a > charged counterion, and water as the solvent. > > The atomistic simulations are good, and yet when i force match the > interactions, any interaction with

[votca] Issues with a charged molecule

Hi all :) I am working on a system where I have a large charged dye molecule, a charged counterion, and water as the solvent. The atomistic simulations are good, and yet when i force match the interactions, any interaction with the counterion (counterion-counterion, dye-counterion etc) all