Hi Tsjerk,
Thank you for this suggestion. It's a good idea to have previously
equilibrated bricks then used for a main system.
Unfortunately, my the ratios between ion and solvent usually appear
quite far from the integer because I have fixed concentration.
Moreover, a CNT is present in the same
Hi Vitaly,
Do you have a rather fixed ratio between the two? ion:solvent = 1:10
e.g. Then you could make an arrangement of a single ion with
surrounding solvent and replicate that with genconf. You could even do
a short simulation setting rvdw to less than half the size of your
small box :p for a
Hi,
I want to create a system (conf.gro) consisting of a solvent and
polyatomic (brachiated enough) ions.
Using genconf and genbox I increase the number of molecules and then
ions (or contrariwise). But genbox refuses to add all the requested
particles at once (because of intersections, I guess).
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