On Wed, Apr 11, 2018, 01:51 Alexander Alexander <alexanderwie...@gmail.com> wrote:
> > Hi, > You mean BI over a single molecule in vacuum? > Yes, or any potential, which has right equilibrium length/value. > 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+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. > -- 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.
