Re: [votca] Re: The nonbonded interactions couldn't converge with implicit solvent model

Dear Christoph, After several trials with the suggestions from you and Vitalie, I still cannot obtain the nonbonded interactions. So I switch to the explicit solvent model, then I get the converged interactions, although I don't want to use the explicit model, but it seems to be the only way I

Re: [votca] Re: The nonbonded interactions couldn't converge with implicit solvent model

2016-09-20 2:11 GMT-06:00 Zidan Zhang : > Dear Christoph, > Thank you so much for your advices. > - I have increased the cutoff to 3.0 nm, this time all the rdfs go steadily > to 1, but no obvious improvement can be observed within 52 steps, the plots > in the attachment have

Re: [votca] Re: The nonbonded interactions couldn't converge with implicit solvent model

Some of the rdfs go very abruptly to 1, so you might want to try: - increasing the cutoff - using a bigger system - doing a PBC correction as in http://dx.doi.org/10.1063/1.4742067 Another option is to - add extra exclusion - use a fudge factor for the 1-4 interactions - adding a couple of