2013/7/11 <[email protected]>: > Dear Users, > > I am running IBI - My system involves 90 beads, protein chain. Each > iteration is 5 ns and I am running 50 of them - at the begining. What I see > is that the first RDF has 100 times higher maximum than the target RDF. In > the second iteration it has 50 time higher maximum... in the third one it > has 5000 higher. Have a look at the trajectory with vmd, it might be that your protein forms a globule and never opens up again.
> Is that normal to have such fluctuations? Or maybe I have wrong values of > kbT in my settings which is > > <!-- 300*0.00831451 gromacs units --> > <kBT>2.49435</kBT> The order seems ok. And VOTCA will cross-check it with the value in your mdp file. > > Please, advise. > > Steven > > -- > 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 [email protected]. > To post to this group, send email to [email protected]. > Visit this group at http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/groups/opt_out. > > -- 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 [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/groups/opt_out.
