Hi Christoph, On Wednesday, April 11, 2018 at 8:22:24 AM UTC-4, Christoph Junghans wrote: > > > > On Wed, Apr 11, 2018, 01:51 Alexander Alexander <alexand...@gmail.com > <javascript:>> wrote: > >> >> Hi, >> You mean BI over a single molecule in vacuum? >> > > Yes, or any potential, which has right equilibrium length/value. > I decided to the BI for bonded interaction, the procedure and results for one of the molecule is shared in the below link, I am not sure if everything is fine, I would be so appreciated if you could kindly have a look and give any suggestion, please.
https://drive.google.com/open?id=1hvIH9mk1LfYo5LOO1VjBAkBZx7L0q3P0 Also, do the settings used in the hexane or spce water example in the tutorial are the real settings and parameters used in your publication? or these are just examples. Thanks. Regards, Alex > > >> Instead of sd integrater can md integrator (but still in NVT ensemble) be >> used in IBI ( bonded and nonbonded or either of them) and still have good >> results? >> > > Sure as long as you are still sampling NVT you can use any integrator. > However, usually sd is the more stable integrator, so I don't think that > change will help with your problem. > > Christoph > > Thanks, >> Alex >> >> -- >> You received this message because you are subscribed to the Google Groups >> "votca" group. >> To unsubscribe from this group and stop receiving emails from it, send an >> email to votca+un...@googlegroups.com <javascript:>. >> To post to this group, send email to vo...@googlegroups.com <javascript:> >> . >> Visit this group at https://groups.google.com/group/votca. >> For more options, visit https://groups.google.com/d/optout. >> > -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
