Re: [votca] Non-bonded interactions and electrostatic interaction

2016-01-04 8:39 GMT-07:00 John Voorehes : > Thank you very much, Sikandar. Right now, we are only focusing on the short > range coulombic interactions in a specified cutoff radius. In order to > calculate the interaction can I define the coulombtype as User / does PME > work

Re: [votca] Non-bonded interactions and electrostatic interaction

Hi John, Welcome to VOTCA user group. I understand your coarse-graining problem as follows. You have a reference atomic system containing your research molecule. Then you choose a mapping scheme such that the coarse-grained beads in a CG molecule have charges on them and now you want to