2013/7/23 <[email protected]>: > > > W dniu wtorek, 23 lipca 2013 16:24:25 UTC+1 użytkownik Christoph Junghans > napisał: >> >> 2013/7/23 <[email protected]>: >> > Another example which seems to be correct but wish to know, please see >> > attached. The derivative (last column) of function H(x) is zero while >> > H(x) >> > is highly positive... Is that correct potential? >> I don't see a problem here, the begin of the potential is constant and >> hence the derivative is zero. >> >> > My protein still stays in a >> > globular conformation and I corrected other potentials. If it is ok >> > would >> > you try to make IBI with potentials one by one? >> do_potential in the xml file allows you to divide interactions into >> group to update only one group at the time. >> The default will put all interactions in one group. >> >> I would approximate your 4 special interactions by a non-linear >> spring-like potential (see my earlier email) and keep them fixed for >> now and do IBI on the other 11 interactions. > > > The problem is that all 15 of my distributions goes to zero as there is > nothing at large distances. I already have angles take from atomistic > simulations, by one boltzmann inversion I got great results (tabulated > angles). Now I shifted my distributions to RDF = 1 which option 1. Then I > should use: > for the 1st potential > potentia.update 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > for the second > potential.update 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 > etc. am I right? Yes!
> > The other option would be to to use the non-linear spring as for bonded (you > mentioned before). Does only Votca 1.3 supports it? Is there any tutorial? > Which option would you recommend? I meant to Boltzmann invert the distribution and use it as table_bX.xvg and keep it fixed. But it will depend on your system if this approach will work or not. > > Steven > > >> >> >> >> > >> > Steven >> > >> > W dniu wtorek, 23 lipca 2013 10:22:26 UTC+1 użytkownik >> > [email protected] >> > napisał: >> >> >> >> Could you please also explain me why from attached potential Votca >> >> produce >> >> a table with negative (close to zero) values at low distances? It does >> >> not >> >> make sense and hence my protein remains globular... I have 4 potentials >> >> like >> >> this out of 15... >> >> >> >> Steven >> >> >> >> W dniu poniedziałek, 22 lipca 2013 23:40:50 UTC+1 użytkownik Christoph >> >> Junghans napisał: >> >>> >> >>> 2013/7/22 <[email protected]>: >> >>> > >> >>> > >> >>> > On Friday, July 19, 2013 8:02:01 PM UTC+1, Christoph Junghans wrote: >> >>> >> >> >>> >> 2013/7/19 <[email protected]>: >> >>> >> > Thank you for this. >> >>> >> > I recalculated my distributions and make them a value between 0 >> >>> >> > and >> >>> >> > 1 at >> >>> >> > large distances. If I submit then my own potential pot.in which >> >>> >> > goes >> >>> >> > to >> >>> >> > a >> >>> >> > positive value in this case would votca not shift the potential >> >>> >> > after >> >>> >> > each >> >>> >> > iteration to zero? Please, let me know. >> >>> >> VOTCA always shifts the potential, to U(r_max)=0 for non-bonded >> >>> >> interaction and U_min=0 for bonded interactions. >> >>> >> This is why I said making VOTCA believe your interaction is bonded, >> >>> >> might >> >>> >> help. >> >>> >> The update rule is the same for bonded and non-bonded. >> >>> >> >> >>> >> Anyhow the shift doesn't change the physics, so why are you so >> >>> >> bother >> >>> >> about it? You could just to do IBI and shift the finial outcome >> >>> >> once >> >>> >> it is converged. >> >>> >> >> >>> >> Christoph >> >>> > >> >>> > >> >>> > Thank you. This what I will do - shift the final potential. what >> >>> > would >> >>> > be >> >>> > the best cut off for IBI - is that the place where distributions >> >>> > have >> >>> > maxima? >> >>> That is a tricky question, to be honest I don't know. You might have >> >>> to play with the cutoff a bit. >> >>> >> >>> > >> >>> > >> >>> > Steven >> >>> > >> >>> > >> >>> >> >> >>> >> > >> >>> >> > Steven >> >>> >> > >> >>> >> > W dniu środa, 17 lipca 2013 17:43:51 UTC+1 użytkownik Christoph >> >>> >> > Junghans >> >>> >> > napisał: >> >>> >> >> >> >>> >> >> 2013/7/17 <[email protected]>: >> >>> >> >> > Thank you for this. >> >>> >> >> > >> >>> >> >> > Another question - presumably I will specify my own >> >>> >> >> > distributions >> >>> >> >> > (not >> >>> >> >> > from >> >>> >> >> > VOTCA) with some simplifications. Then I will create intial >> >>> >> >> > potentials >> >>> >> >> > to >> >>> >> >> > IBI as name.pot.in. Votca will try to fit to my distributions >> >>> >> >> > to >> >>> >> >> > the >> >>> >> >> > one >> >>> >> >> > submitted in the main directory. However, by calculating >> >>> >> >> > distributions >> >>> >> >> > after >> >>> >> >> > each step these will not be distributions which could possibly >> >>> >> >> > match >> >>> >> >> > my >> >>> >> >> > initial with simpifications, am I right? Do I have to >> >>> >> >> > calculate >> >>> >> >> > RDFs >> >>> >> >> > at >> >>> >> >> > each >> >>> >> >> > step on my own then? >> >>> >> >> 1.) If you give VOTCA a pot.in, it will not do use the potential >> >>> >> >> of >> >>> >> >> mean as initial guess in step_000, but just your potential. >> >>> >> >> 2.) Independently of pot.in, VOTCA will always compare dist.new >> >>> >> >> against dist.tgt every step >> >>> >> >> 3.) dist.new is calculated in every iteration using csg_stat, >> >>> >> >> you >> >>> >> >> could make VOTCA fit only the part 0 to min. >> >>> >> >> 3b.) You could write a custom post-update script to do whatever >> >>> >> >> rdf >> >>> >> >> calculation/ potential modification after you want. This can be >> >>> >> >> used >> >>> >> >> to overwrite rdf calculated by csg_stat. >> >>> >> >> 3c.) All of this seems a bit hacky, why don't you just declare >> >>> >> >> some >> >>> >> >> interaction of type bonded, so csg_stat will calculate >> >>> >> >> p(r)=H(r)/(4pi*r^2) instead of the rdf for those. >> >>> >> >> >> >>> >> >> > Another issue: How Votca normalize RDFs using csg_stat ? I >> >>> >> >> > wish >> >>> >> >> > to >> >>> >> >> > have >> >>> >> >> > volume and mass normalized distributions, is that possible? >> >>> >> >> No, we don't have an option to calculate the volume and mass >> >>> >> >> normalized distributions instead. Though it is not hard to >> >>> >> >> implement! >> >>> >> >> For IBI that would also make no difference as all normalization >> >>> >> >> factors drop out in the ratio g(r)/g_target(r) used in the >> >>> >> >> update. >> >>> >> >> >> >>> >> >> Christoph >> >>> >> >> >> >>> >> >> >> >>> >> >> > >> >>> >> >> > Steven >> >>> >> >> > >> >>> >> >> > W dniu wtorek, 16 lipca 2013 23:17:05 UTC+1 użytkownik >> >>> >> >> > Christoph >> >>> >> >> > Junghans >> >>> >> >> > napisał: >> >>> >> >> >> >> >>> >> >> >> 2013/7/16 <[email protected]>: >> >>> >> >> >> > >> >>> >> >> >> > >> >>> >> >> >> > W dniu wtorek, 16 lipca 2013 08:48:51 UTC+1 użytkownik >> >>> >> >> >> > Tristan >> >>> >> >> >> > Bereau >> >>> >> >> >> > napisał: >> >>> >> >> >> >> >> >>> >> >> >> >> That sounds like what I was hinting at: from what I >> >>> >> >> >> >> understand, >> >>> >> >> >> >> you're >> >>> >> >> >> >> simulating a single protein, not a pure liquid of stuff. >> >>> >> >> >> >> So >> >>> >> >> >> >> your >> >>> >> >> >> >> RDF >> >>> >> >> >> >> will never go to 1 because there won't be anything at >> >>> >> >> >> >> large >> >>> >> >> >> >> distances. >> >>> >> >> >> >> Is that the case? If so, more iterations and/or better >> >>> >> >> >> >> initial >> >>> >> >> >> >> guesses >> >>> >> >> >> >> won't cut it. >> >>> >> >> >> > >> >>> >> >> >> > >> >>> >> >> >> > Yes, this is the case. I will aproximate the RDFs so that >> >>> >> >> >> > they >> >>> >> >> >> > go >> >>> >> >> >> > to >> >>> >> >> >> > sth >> >>> >> >> >> > which is non zero. Thank you. >> >>> >> >> >> non zero will not be enough, it has to be 1 otherwise your >> >>> >> >> >> potential >> >>> >> >> >> will still accumulated whatever the value, kT*log(P(r_cut), >> >>> >> >> >> at >> >>> >> >> >> the >> >>> >> >> >> cutoff is. >> >>> >> >> >> >> >>> >> >> >> For me the distributions looks more like a something, which >> >>> >> >> >> could be >> >>> >> >> >> modeled with a non-linear spring type potential (r-> +/-inf >> >>> >> >> >> P->inf), >> >>> >> >> >> where the minimum is a zero. >> >>> >> >> >> VOTCA could do that for you if declare the interaction as >> >>> >> >> >> bonded. >> >>> >> >> >> (VOTCA's definition of non-bonded and bonded might not be >> >>> >> >> >> taken >> >>> >> >> >> too >> >>> >> >> >> strict.) >> >>> >> >> >> Also from the modeling point of view, it might make sense to >> >>> >> >> >> have a >> >>> >> >> >> spring between some beads, which cannot go infinitely apart >> >>> >> >> >> due >> >>> >> >> >> to >> >>> >> >> >> geometry. >> >>> >> >> >> >> >>> >> >> >> Anyhow, these are scientific decisions you have to make >> >>> >> >> >> yourself. >> >>> >> >> >> >> >>> >> >> >> Christoph >> >>> >> >> >> >> >>> >> >> >> > >> >>> >> >> >> > Steven >> >>> >> >> >> >> >> >>> >> >> >> >> >> >>> >> >> >> >> On Mon, Jul 15, 2013 at 10:09 PM, <[email protected]> >> >>> >> >> >> >> wrote: >> >>> >> >> >> >> > Thank you for this. For heterogenous system RDF does not >> >>> >> >> >> >> > go >> >>> >> >> >> >> > to >> >>> >> >> >> >> > 1 >> >>> >> >> >> >> > but >> >>> >> >> >> >> > to >> >>> >> >> >> >> > 0. >> >>> >> >> >> >> > In this case I guess I need thousands of iterations... >> >>> >> >> >> >> > The >> >>> >> >> >> >> > system >> >>> >> >> >> >> > input >> >>> >> >> >> >> > are >> >>> >> >> >> >> > 15 potentials which makes it so complicated. >> >>> >> >> >> >> > >> >>> >> >> >> >> > Steven >> >>> >> >> >> >> > >> >>> >> >> >> >> > W dniu poniedziałek, 15 lipca 2013 17:44:46 UTC+1 >> >>> >> >> >> >> > użytkownik >> >>> >> >> >> >> > Christoph >> >>> >> >> >> >> > Junghans napisał: >> >>> >> >> >> >> >> >> >>> >> >> >> >> >> 2013/7/15 <[email protected]>: >> >>> >> >> >> >> >> > Votca is definitely wrong. If you take the example of >> >>> >> >> >> >> >> > maximum >> >>> >> >> >> >> >> > of >> >>> >> >> >> >> >> > my >> >>> >> >> >> >> >> > ACI-ACI.dist.tgt the maximum corresponds to 65.555. >> >>> >> >> >> >> >> > The >> >>> >> >> >> >> >> > potential >> >>> >> >> >> >> >> > at >> >>> >> >> >> >> >> > this >> >>> >> >> >> >> >> > point should be: W = -2.49435*ln(65.55) = -10.433 and >> >>> >> >> >> >> >> > in >> >>> >> >> >> >> >> > my >> >>> >> >> >> >> >> > ACI-ACI.dist.pot >> >>> >> >> >> >> >> > the value corresponds to -16.1 - it is a huge >> >>> >> >> >> >> >> > difference >> >>> >> >> >> >> >> > and >> >>> >> >> >> >> >> > that >> >>> >> >> >> >> >> > is >> >>> >> >> >> >> >> > why >> >>> >> >> >> >> >> > my >> >>> >> >> >> >> >> > further distributions are so huge.... >> >>> >> >> >> >> >> No, Votca is 100% correct, and does what it is supposed >> >>> >> >> >> >> >> to >> >>> >> >> >> >> >> do. >> >>> >> >> >> >> >> >> >>> >> >> >> >> >> First, have a look at your ACI-ACI.dist.tgt again, this >> >>> >> >> >> >> >> distribution >> >>> >> >> >> >> >> doesn't go to one hence the potential doesn't go to 0 >> >>> >> >> >> >> >> for >> >>> >> >> >> >> >> large >> >>> >> >> >> >> >> r. >> >>> >> >> >> >> >> And that is mainly the reason why VOTCA cannot handle >> >>> >> >> >> >> >> it, >> >>> >> >> >> >> >> ACI-ACI.dist.tgt is not a common rdf! >> >>> >> >> >> >> >> You will have to provide an initial guess (pot.in) to >> >>> >> >> >> >> >> make >> >>> >> >> >> >> >> it >> >>> >> >> >> >> >> work. >> >>> >> >> >> >> >> (Please also read my email from July 10th again.) >> >>> >> >> >> >> >> >> >>> >> >> >> >> >> Second, VOTCA does exactly what it is supposed to do. >> >>> >> >> >> >> >> Go >> >>> >> >> >> >> >> into >> >>> >> >> >> >> >> gnuplot >> >>> >> >> >> >> >> and >> >>> >> >> >> >> >> run: >> >>> >> >> >> >> >> p [0:3][-20:5] "ACI-ACI.dist.tgt" u >> >>> >> >> >> >> >> 1:(-2.49435*log($2)-5.7) w >> >>> >> >> >> >> >> l, >> >>> >> >> >> >> >> "ACI-ACI.pot.cur" w l >> >>> >> >> >> >> >> Except for some small deviations, which come from the >> >>> >> >> >> >> >> cubic >> >>> >> >> >> >> >> spline >> >>> >> >> >> >> >> interpolation, there is no difference in the curves. >> >>> >> >> >> >> >> As Victor said before, VOTCA shifts the potential to be >> >>> >> >> >> >> >> zero >> >>> >> >> >> >> >> at >> >>> >> >> >> >> >> the >> >>> >> >> >> >> >> cutoff -> -10.433 - 5.7 = -16.1. This shift of 5.7 >> >>> >> >> >> >> >> makes >> >>> >> >> >> >> >> no >> >>> >> >> >> >> >> difference >> >>> >> >> >> >> >> for the thermodynamics however. >> >>> >> >> >> >> >> >> >>> >> >> >> >> >> Third, even pot.new is correct. Run >> >>> >> >> >> >> >> $ paste ACI-ACI.dist.new <(sed '/^#/d' >> >>> >> >> >> >> >> ACI-ACI.dist.tgt) >> >>> >> >> >> >> >> <(sed >> >>> >> >> >> >> >> '/^#/d' >> >>> >> >> >> >> >> ACI-ACI.pot.cur) > ACI-ACI.temp >> >>> >> >> >> >> >> to generate a temp file. >> >>> >> >> >> >> >> And go into gnuplot and plot: >> >>> >> >> >> >> >> p [0:3][-20:5] "ACI-ACI.temp" u >> >>> >> >> >> >> >> 1:(2.49435*log($2/$5)+$8-16.1) >> >>> >> >> >> >> >> w >> >>> >> >> >> >> >> l, >> >>> >> >> >> >> >> "ACI-ACI.pot.new" w l >> >>> >> >> >> >> >> There is basically no difference in the curves. >> >>> >> >> >> >> >> >> >>> >> >> >> >> >> Conclusion: >> >>> >> >> >> >> >> - check your distributions again >> >>> >> >> >> >> >> - provide pot.in for the interaction, which don't have >> >>> >> >> >> >> >> a >> >>> >> >> >> >> >> "common" >> >>> >> >> >> >> >> rdf >> >>> >> >> >> >> >> (meaning which doesn't go to 1) >> >>> >> >> >> >> >> >> >>> >> >> >> >> >> Christoph >> >>> >> >> >> >> >> >> >>> >> >> >> >> >> >> >>> >> >> >> >> >> > >> >>> >> >> >> >> >> > >> >>> >> >> >> >> >> > >> >>> >> >> >> >> >> > >> >>> >> >> >> >> >> > W dniu poniedziałek, 15 lipca 2013 12:59:40 UTC+1 >> >>> >> >> >> >> >> > użytkownik >> >>> >> >> >> >> >> > [email protected] napisał: >> >>> >> >> >> >> >> >> >> >>> >> >> >> >> >> >> >> >>> >> >> >> >> >> >> >> >>> >> >> >> >> >> >> W dniu poniedziałek, 15 lipca 2013 12:42:37 UTC+1 >> >>> >> >> >> >> >> >> użytkownik >> >>> >> >> >> >> >> >> Victor >> >>> >> >> >> >> >> >> Rühle >> >>> >> >> >> >> >> >> napisał: >> >>> >> >> >> >> >> >>> >> >>> >> >> >> >> >> >>> Dear Steven, >> >>> >> >> >> >> >> >>> >> >>> >> >> >> >> >> >>> provided the same kBT was used, I can think of two >> >>> >> >> >> >> >> >>> issues >> >>> >> >> >> >> >> >>> which >> >>> >> >> >> >> >> >>> might >> >>> >> >> >> >> >> >>> lead to these differences >> >>> >> >> >> >> >> >>> >> >>> >> >> >> >> >> >>> 1) votca can shift the potential, but the shape >> >>> >> >> >> >> >> >>> should >> >>> >> >> >> >> >> >>> match. >> >>> >> >> >> >> >> >>> That >> >>> >> >> >> >> >> >>> can >> >>> >> >> >> >> >> >>> in >> >>> >> >> >> >> >> >>> particular happen if you cut the rdf in a region >> >>> >> >> >> >> >> >>> where >> >>> >> >> >> >> >> >>> there >> >>> >> >> >> >> >> >>> are >> >>> >> >> >> >> >> >>> still >> >>> >> >> >> >> >> >>> modulations. >> >>> >> >> >> >> >> >>> 2) What type of potential are you lookin at? For >> >>> >> >> >> >> >> >>> bonds >> >>> >> >> >> >> >> >>> and >> >>> >> >> >> >> >> >>> angles, >> >>> >> >> >> >> >> >>> there >> >>> >> >> >> >> >> >>> is indeed a normalization necessary, see >> >>> >> >> >> >> >> >>> >> >>> >> >> >> >> >> >>> >> >>> >> >> >> >> >> >>> >> >>> >> >> >> >> >> >>> >> >>> >> >> >> >> >> >>> >> >>> >> >> >> >> >> >>> >> >>> >> >> >> >> >> >>> >> >>> >> >> >> >> >> >>> >> >>> >> >> >> >> >> >>> http://dx.doi.org/10.1002/(SICI)1521-4044(199802)49:2/3<61::AID-APOL61>3.0.CO;2-V >> >>> >> >> >> >> >> >> >> >>> >> >> >> >> >> >> >> >>> >> >> >> >> >> >> Thank you. I am looking at the nonbonded >> >>> >> >> >> >> >> >> interactions >> >>> >> >> >> >> >> >> only. >> >>> >> >> >> >> >> >> The >> >>> >> >> >> >> >> >> shape >> >>> >> >> >> >> >> >> of >> >>> >> >> >> >> >> >> the potential matches but the minima is lower than >> >>> >> >> >> >> >> >> from >> >>> >> >> >> >> >> >> my >> >>> >> >> >> >> >> >> calulation. >> >>> >> >> >> >> >> >> There >> >>> >> >> >> >> >> >> is no normalization for non bonded so this is weird. >> >>> >> >> >> >> >> >> I >> >>> >> >> >> >> >> >> cut >> >>> >> >> >> >> >> >> it >> >>> >> >> >> >> >> >> at >> >>> >> >> >> >> >> >> the >> >>> >> >> >> >> >> >> begining as there were very small values and Votca >> >>> >> >> >> >> >> >> was >> >>> >> >> >> >> >> >> not >> >>> >> >> >> >> >> >> able >> >>> >> >> >> >> >> >> to >> >>> >> >> >> >> >> >> extrapolate it properly. >> >>> >> >> >> >> >> >> >> >>> >> >> >> >> >> >>> >> >>> >> >> >> >> >> >>> >> >>> >> >> >> >> >> >>> Your second point indeed sounds a bit weired. Could >> >>> >> >> >> >> >> >>> you >> >>> >> >> >> >> >> >>> please >> >>> >> >> >> >> >> >>> post >> >>> >> >> >> >> >> >>> these >> >>> >> >> >> >> >> >>> few curves to help debugging (i.e. the >> >>> >> >> >> >> >> >>> <name>.pot.cur, >> >>> >> >> >> >> >> >>> <name>.pot.new >> >>> >> >> >> >> >> >>> <name>.dist.tgt <name>.dist.new of the iteration 1 >> >>> >> >> >> >> >> >>> folder)? >> >>> >> >> >> >> >> >>> >> >>> >> >> >> >> >> >>> Victor >> >>> >> >> >> >> >> >> >> >>> >> >> >> >> >> >> >> >>> >> >> >> >> >> >> Please, see attached. >> >>> >> >> >> >> >> >> >> >>> >> >> >> >> >> >> >> >>> >> >> >> >> >> >>> >> >>> >> >> >> >> >> >>> >> >>> >> >> >> >> >> >>> >> >>> >> >> >> >> >> >>> 2013/7/15 <[email protected]> >> >>> >> >> >> >> >> >>>> >> >>> >> >> >> >> >> >>>> Dear Votca Users, >> >>> >> >> >> >> >> >>>> >> >>> >> >> >> >> >> >>>> I have to issues with IBI: >> >>> >> >> >> >> >> >>>> >> >>> >> >> >> >> >> >>>> 1) I took one my ditributions and calculated on my >> >>> >> >> >> >> >> >>>> own >> >>> >> >> >> >> >> >>>> potential >> >>> >> >> >> >> >> >>>> W= >> >>> >> >> >> >> >> >>>> -kBT >> >>> >> >> >> >> >> >>>> ln(RDF) and I got different potential than Votca >> >>> >> >> >> >> >> >>>> provide >> >>> >> >> >> >> >> >>>> me. >> >>> >> >> >> >> >> >>>> For >> >>> >> >> >> >> >> >>>> instance >> >>> >> >> >> >> >> >>>> lets calculate the potential minimum for the >> >>> >> >> >> >> >> >>>> distribution >> >>> >> >> >> >> >> >>>> maximum >> >>> >> >> >> >> >> >>>> of >> >>> >> >> >> >> >> >>>> 162. >> >>> >> >> >> >> >> >>>> Pot = -.249435*ln(164) = -12.69. The minimum of >> >>> >> >> >> >> >> >>>> Votca >> >>> >> >> >> >> >> >>>> potential >> >>> >> >> >> >> >> >>>> corresponds >> >>> >> >> >> >> >> >>>> to approximately -16 kJ/mol. Where I missed >> >>> >> >> >> >> >> >>>> something? is >> >>> >> >> >> >> >> >>>> it >> >>> >> >> >> >> >> >>>> somehow >> >>> >> >> >> >> >> >>>> normalized? >> >>> >> >> >> >> >> >>>> >> >>> >> >> >> >> >> >>>> 2) After 1st iteration my distribution was much >> >>> >> >> >> >> >> >>>> higher >> >>> >> >> >> >> >> >>>> than >> >>> >> >> >> >> >> >>>> the >> >>> >> >> >> >> >> >>>> target >> >>> >> >> >> >> >> >>>> one so I guess the potential should decrease but >> >>> >> >> >> >> >> >>>> apparently >> >>> >> >> >> >> >> >>>> the >> >>> >> >> >> >> >> >>>> new >> >>> >> >> >> >> >> >>>> potential has deeper minima so the next >> >>> >> >> >> >> >> >>>> distribution >> >>> >> >> >> >> >> >>>> has >> >>> >> >> >> >> >> >>>> a >> >>> >> >> >> >> >> >>>> even >> >>> >> >> >> >> >> >>>> higer >> >>> >> >> >> >> >> >>>> distribution. Could anyone please explain me this? >> >>> >> >> >> >> >> >>>> >> >>> >> >> >> >> >> >>>> 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 >> >>> >> >> >> >> >> >>>> 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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. >> >>> >> >> >> >> > >> >>> >> >> >> >> > >> >>> >> >> >> > >> >>> >> >> >> > -- >> >>> >> >> >> > 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. >> >>> >> >> > >> >>> >> >> > >> >>> >> >> >> >>> >> >> >> >>> >> >> >> >>> >> >> -- >> >>> >> >> 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. >> >>> >> > >> >>> >> > >> >>> >> >> >>> >> >> >>> >> >> >>> >> -- >> >>> >> 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. >> >>> > >> >>> > >> >>> >> >>> >> >>> >> >>> -- >> >>> 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. >> > >> > >> >> >> >> -- >> 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. > > -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are 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