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. > > 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 >>> >> >> >> >> >> >>>> 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. >>> >> >> >> >> > >>> >> >> >> >> > >>> >> >> >> > >>> >> >> >> > -- >>> >> >> >> > 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. 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