Lukasz Rzeznik

3 Questions 11 Answers 0 Followers

Questions related from Lukasz Rzeznik

Which free software can I use to generate amorphous polystyrene (PS) sample of certain density?

Till now I am using Polymer Modeller from nanohub.org. I works fine for polyethelene samples. But I noticed that for PS it sometimes produces "bad" molecules (open phenyl ring or some bonds to...

24 April 2015 4,282 11 View

What Gromacs Force Field is able to model polystyrene molecules?

I was trying Oplsaa, which worked fine for me for polyethelene. But in the case of PS I had problems because grompp produced many warnings the same type: "No default Angle types, using zeroes"....

22 April 2015 4,607 5 View

Is the following procedure appropriate for creating amorphous polymer sample in Gromacs?

Let assume that I would like to create amorphopus polymer sample composed of C32H66 (dotriacontane) chains. I am trying to do it in the following way: 1. Create a single molecule (e.g. in...

04 February 2015 6,473 2 View