On Wed, Apr 11, 2018 at 12:49 PM, Alexander Alexander <alexanderwie...@gmail.com> wrote: > > 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> >> 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. Most of them are, but some got adapted a bit to be more instructive as tutorials.
Christoph > > 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. >>> To post to this group, send email to vo...@googlegroups.com. >>> 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. -- Christoph Junghans Web: http://www.compphys.de -- 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.
