Dear Christoph Thank you for the update. It is fine.
Takahiro 2016年5月23日月曜日 21時14分37秒 UTC+2 Christoph Junghans: > > 2016-05-23 5:23 GMT-06:00 Takahiro Ohkuma <[email protected] > <javascript:>>: > > Dear Christoph > > > > I found a possible way to avoid the jumps in dihedral distributions. > > There are 3 points I should notice. > > > > (1) > > The bin range of the histogram is made as [ x - 0.5 * step , x + 0.5 * > > step]. > > Therefore, when I choose min=-3.14, max=3.14, and step=0.04, the > histogram > > gets sudden drops at both ends because there are no data in the ranges > of > > [-3.16, -pi] and [pi, 3.16]. > > I think I should choose the values so that "min - 0.5 * step >= -pi" and > > "max + 0.5 * step <= pi". > > In addition, it is better to make (max - min)/step be integer. If not, > the > > situation could become more complicated because the bin width of the > > histogram seems not to be the same as step value defined in the xml > file. > > > > > > (2) > > The periodic option should be off. If there are data greater than > > max+0.5*step, they are counted in the periodic potion. > > For example, if I choose min=-3.12, min=3.12, and step=0.04 with the > > periodic option, the histogram again jumps at both data ends by the > > populations in [-pi, -3.14] and [3,14, pi]. The magnitude of the jumps > is > > around 4% because (pi - 3.14)/0.04 ~ 0.0398. > > > > (3) > > There might be a possible bug in line 53 of > > tools/src/libtools/histogramnew.cc. I think floor function should be > used > > instead of int as follows. > > i = (int)((v - _min)/ _step + 0.5); > > i = (int)floor((v - _min)/ _step + 0.5); > > > > Because i should be a negative integer if v is less than _min - > 0.5*_step. > > But, for instance, int(-0.1) = 0 not -1. > > This could lead a jump at one end of the histogram because some data are > > over-counted as i=0. > > I found a similar problem in line 76 of tools/src/libtools/histogram.cc. > Thanks for the nice summary, can you try this commit > > https://github.com/votca/tools/commit/79e67b43eb7eee6ca69051f733643d4a26b81f8d > > i.e. > $ cd tools > $ git pull > $ git checkout histogram > $ make > $ make install > > Thanks, > > Christoph > > > > Best regards > > Takahiro > > > > > > 2016年5月20日金曜日 17時08分09秒 UTC+2 Christoph Junghans: > >> > >> 2016-05-20 7:17 GMT-06:00 Takahiro Ohkuma <[email protected]>: > >> > > >> > > >> > 2016年5月19日木曜日 19時20分44秒 UTC+2 Christoph Junghans: > >> >> > >> >> 2016-05-19 11:07 GMT-06:00 Takahiro Ohkuma <[email protected]>: > >> >> > Dear Christoph > >> >> > > >> >> > I am really grateful for writing a patch. > >> >> > Unfortunately, the patch seems not to help for my problem. > >> >> > I obtained almost the same results for the dihedral distribution > and > >> >> > the > >> >> > inverted potential. They still have jumps at the data ends. > >> >> > > >> >> > Just to make sure, I would like to write down the way I carried > out > >> >> > to > >> >> > install your patch. > >> >> > 1) I downloaded and install votca via "./build.sh > --prefix=${prefix} > >> >> > -ud > >> >> > tools csg" in a new directory. > >> >> Do 1.) and then > >> >> $ cd csg > >> >> $ git pull > >> >> $ git checkout origin/Dihedral > >> >> $ make > >> >> $ make install > >> >> You might have to do some debugging to find out where the jump comes > >> >> from, e.g. add a debug message when a point around -pi gets insert > in > >> >> the histogram. > >> > > >> > Yes, I would try to do this. Could you tell me the place of codes in > >> > which > >> > the histograms and potentials are computed during ibi? > >> > tools/src/libtools/histogram.cc? > >> Have a look here: > >> < > https://github.com/votca/csg/blob/master/src/tools/csg_stat_imc.cc#L283> > >> > >> Christoph > >> > > >> > Takahiro > >> >> > >> >> > >> >> > 2) The two files of interaction.h and csg_stat_imc.cc files are > >> >> > replaced > >> >> > with your patch. > >> >> > 3) I typed again "./build.sh --prefix=${prefix} -ud tools csg" to > >> >> > enable > >> >> > the > >> >> > patch. > >> >> > 4) I sourced the new VOTCARC.bash before a simulation. > >> >> > > >> >> > Can I use a simplex method for bonded interactions such as > >> >> > Ryckaert-Bellemans functions? > >> >> It won't be hard, but you will have to do some coding! > >> >> You either need to write a file telling gnuplot how > Ryckaert-Bellemans > >> >> are made up of cos functions or a parameter translator from VOTCA to > >> >> gromacs. > >> >> > >> >> Christoph > >> >> > > >> >> > > >> >> > Best regards > >> >> > Takahiro > >> >> > > >> >> > 2016年5月19日木曜日 0時01分51秒 UTC+2 Christoph Junghans: > >> >> >> > >> >> >> 2016-05-18 11:56 GMT-06:00 Takahiro Ohkuma <[email protected]>: > > >> >> >> > Dear Christoph > >> >> >> > > >> >> >> > Thank you for your suggestions. Unfortunately, I found it was > >> >> >> > difficult > >> >> >> > for > >> >> >> > me to find out a clue in the votca source codes. > >> >> >> > > >> >> >> > In the csg_boltzmann conmmand, I could obtain a smooth profile > on > >> >> >> > condition > >> >> >> > that "periodic = 1". There are no jumps at the data ends. > >> >> >> > Is it possible to turn on the periodic option during ibi > process? > >> >> >> Can you check if the following patch helps: > >> >> >> > >> >> >> > >> >> >> > >> >> >> < > https://github.com/votca/csg/commit/63f8d822187142dc82f3787dd2211a282e39b85b> > > >> >> >> > >> >> >> Christoph > >> >> >> > Or, can Votoca omit two data at both ends during ibi? > >> >> >> > > >> >> >> > Best regards > >> >> >> > Takahiro > >> >> >> > > >> >> >> > > >> >> >> > > >> >> >> > 2016年5月12日木曜日 19時07分37秒 UTC+2 Christoph Junghans: > >> >> >> >> > >> >> >> >> 2016-05-11 10:47 GMT-06:00 Takahiro Ohkuma < > [email protected]>: > >> >> >> >> > Dear Christoph > >> >> >> >> > > >> >> >> >> > Thank you very much for your prompt reply! > >> >> >> >> > I am doing short simulations becase I have not tried the > >> >> >> >> > numbers > >> >> >> >> > you > >> >> >> >> > suggested. I would like to share the results once I get > them. > >> >> >> >> > > >> >> >> >> > I have seen a similar behavior when I made the dihedral > >> >> >> >> > potential > >> >> >> >> > through > >> >> >> >> > boltzmann inversion by using csg_boltzmann. > >> >> >> >> If this is happening in csg_boltzmann as well, it sounds like > a > >> >> >> >> problem in the histogram class. > >> >> >> >> > >> >> >> >> > At that time, I clipped the edges as a poorly sampled > region. > >> >> >> >> > > >> >> >> >> > Takahiro > >> >> >> >> > > >> >> >> >> > 2016年5月11日水曜日 17時17分56秒 UTC+2 Christoph Junghans: > >> >> >> >> >> > >> >> >> >> >> 2016-05-11 4:35 GMT-06:00 Takahiro Ohkuma > >> >> >> >> >> <[email protected]>: > >> >> >> >> >> > Dear all > >> >> >> >> >> > > >> >> >> >> >> > I am trying IBI for the bonded interactions of my polymer > >> >> >> >> >> > because > >> >> >> >> >> > the > >> >> >> >> >> > bonded > >> >> >> >> >> > potentials obtained by a single-chain simulation in > vacuum > >> >> >> >> >> > did > >> >> >> >> >> > not > >> >> >> >> >> > well > >> >> >> >> >> > reproduce the bond distributions in the melt. > >> >> >> >> >> > > >> >> >> >> >> > According to the tutorial of "hexane/ibi_bonded", I made > a > >> >> >> >> >> > setting.xml > >> >> >> >> >> > and > >> >> >> >> >> > prepared other files. > >> >> >> >> >> > But, at the calculation of dihedral distribution in the > IBI > >> >> >> >> >> > steps, > >> >> >> >> >> > I > >> >> >> >> >> > always > >> >> >> >> >> > meet a strange sharp peak at an edge of the distribution > >> >> >> >> >> > (one > >> >> >> >> >> > data > >> >> >> >> >> > point) as > >> >> >> >> >> > the attached png file. This gives a sharp dihedral > potential > >> >> >> >> >> > at > >> >> >> >> >> > the > >> >> >> >> >> > edge, > >> >> >> >> >> > and then the next simulation often diverges. > >> >> >> >> >> > Although I tried other values of <min>, <max>, and > <step>, > >> >> >> >> >> > the > >> >> >> >> >> > situation > >> >> >> >> >> > did > >> >> >> >> >> > not changed. > >> >> >> >> >> > Is there any ways to manage this peak in the setting.xml? > >> >> >> >> >> Your settings.xml look correct to me! > >> >> >> >> >> > >> >> >> >> >> IBI for dihedrals isn't very well test and it looks to me > >> >> >> >> >> there > >> >> >> >> >> is > >> >> >> >> >> an > >> >> >> >> >> issue with boundary conditions, i.e. dihedrals are > periodic. > >> >> >> >> >> Did you try to set max=-min=2.5, or min=0.5 and max= > 2pi-0.5? > >> >> >> >> >> > >> >> >> >> >> Looking at the distribution, it seems the bug is in > csg_stat > >> >> >> >> >> itself. > >> >> >> >> >> I > >> >> >> >> >> guess the problem is here: > >> >> >> >> >> > >> >> >> >> >> > >> >> >> >> >> > >> >> >> >> >> > >> >> >> >> >> < > https://github.com/votca/csg/blob/master/src/tools/csg_stat_imc.cc#L400> > >> >> >> >> >> It is marked as a TODO ;-) > >> >> >> >> >> However, the normalization should not matter as IBI does a > >> >> >> >> >> ratio > >> >> >> >> >> of > >> >> >> >> >> the distributions, but for the periodic histograms there > might > >> >> >> >> >> be > >> >> >> >> >> a > >> >> >> >> >> round off error. > >> >> >> >> >> > >> >> >> >> >> Christoph > >> >> >> >> >> > >> >> >> >> >> > >> >> >> >> >> > >> >> >> >> >> > > >> >> >> >> >> > Best regards > >> >> >> >> >> > Takahiro > >> >> >> >> >> > > >> >> >> >> >> > -- > >> >> >> >> >> > 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 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 [email protected]. > >> >> >> >> > To post to this group, send email to [email protected]. > > >> >> >> >> > 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 [email protected]. > >> >> >> > To post to this group, send email to [email protected]. > >> >> >> > 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 [email protected]. > >> >> > To post to this group, send email to [email protected]. > >> >> > 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 > >> > > >> > > >> > 2016年5月19日木曜日 19時20分44秒 UTC+2 Christoph Junghans: > >> >> > >> >> 2016-05-19 11:07 GMT-06:00 Takahiro Ohkuma <[email protected]>: > >> >> > Dear Christoph > >> >> > > >> >> > I am really grateful for writing a patch. > >> >> > Unfortunately, the patch seems not to help for my problem. > >> >> > I obtained almost the same results for the dihedral distribution > and > >> >> > the > >> >> > inverted potential. They still have jumps at the data ends. > >> >> > > >> >> > Just to make sure, I would like to write down the way I carried > out > >> >> > to > >> >> > install your patch. > >> >> > 1) I downloaded and install votca via "./build.sh > --prefix=${prefix} > >> >> > -ud > >> >> > tools csg" in a new directory. > >> >> Do 1.) and then > >> >> $ cd csg > >> >> $ git pull > >> >> $ git checkout origin/Dihedral > >> >> $ make > >> >> $ make install > >> >> You might have to do some debugging to find out where the jump comes > >> >> from, e.g. add a debug message when a point around -pi gets insert > in > >> >> the histogram. > >> >> > >> >> > 2) The two files of interaction.h and csg_stat_imc.cc files are > >> >> > replaced > >> >> > with your patch. > >> >> > 3) I typed again "./build.sh --prefix=${prefix} -ud tools csg" to > >> >> > enable > >> >> > the > >> >> > patch. > >> >> > 4) I sourced the new VOTCARC.bash before a simulation. > >> >> > > >> >> > Can I use a simplex method for bonded interactions such as > >> >> > Ryckaert-Bellemans functions? > >> >> It won't be hard, but you will have to do some coding! > >> >> You either need to write a file telling gnuplot how > Ryckaert-Bellemans > >> >> are made up of cos functions or a parameter translator from VOTCA to > >> >> gromacs. > >> >> > >> >> Christoph > >> >> > > >> >> > > >> >> > Best regards > >> >> > Takahiro > >> >> > > >> >> > 2016年5月19日木曜日 0時01分51秒 UTC+2 Christoph Junghans: > >> >> >> > >> >> >> 2016-05-18 11:56 GMT-06:00 Takahiro Ohkuma <[email protected]>: > > >> >> >> > Dear Christoph > >> >> >> > > >> >> >> > Thank you for your suggestions. Unfortunately, I found it was > >> >> >> > difficult > >> >> >> > for > >> >> >> > me to find out a clue in the votca source codes. > >> >> >> > > >> >> >> > In the csg_boltzmann conmmand, I could obtain a smooth profile > on > >> >> >> > condition > >> >> >> > that "periodic = 1". There are no jumps at the data ends. > >> >> >> > Is it possible to turn on the periodic option during ibi > process? > >> >> >> Can you check if the following patch helps: > >> >> >> > >> >> >> > >> >> >> > >> >> >> < > https://github.com/votca/csg/commit/63f8d822187142dc82f3787dd2211a282e39b85b> > > >> >> >> > >> >> >> Christoph > >> >> >> > Or, can Votoca omit two data at both ends during ibi? > >> >> >> > > >> >> >> > Best regards > >> >> >> > Takahiro > >> >> >> > > >> >> >> > > >> >> >> > > >> >> >> > 2016年5月12日木曜日 19時07分37秒 UTC+2 Christoph Junghans: > >> >> >> >> > >> >> >> >> 2016-05-11 10:47 GMT-06:00 Takahiro Ohkuma < > [email protected]>: > >> >> >> >> > Dear Christoph > >> >> >> >> > > >> >> >> >> > Thank you very much for your prompt reply! > >> >> >> >> > I am doing short simulations becase I have not tried the > >> >> >> >> > numbers > >> >> >> >> > you > >> >> >> >> > suggested. I would like to share the results once I get > them. > >> >> >> >> > > >> >> >> >> > I have seen a similar behavior when I made the dihedral > >> >> >> >> > potential > >> >> >> >> > through > >> >> >> >> > boltzmann inversion by using csg_boltzmann. > >> >> >> >> If this is happening in csg_boltzmann as well, it sounds like > a > >> >> >> >> problem in the histogram class. > >> >> >> >> > >> >> >> >> > At that time, I clipped the edges as a poorly sampled > region. > >> >> >> >> > > >> >> >> >> > Takahiro > >> >> >> >> > > >> >> >> >> > 2016年5月11日水曜日 17時17分56秒 UTC+2 Christoph Junghans: > >> >> >> >> >> > >> >> >> >> >> 2016-05-11 4:35 GMT-06:00 Takahiro Ohkuma > >> >> >> >> >> <[email protected]>: > >> >> >> >> >> > Dear all > >> >> >> >> >> > > >> >> >> >> >> > I am trying IBI for the bonded interactions of my polymer > >> >> >> >> >> > because > >> >> >> >> >> > the > >> >> >> >> >> > bonded > >> >> >> >> >> > potentials obtained by a single-chain simulation in > vacuum > >> >> >> >> >> > did > >> >> >> >> >> > not > >> >> >> >> >> > well > >> >> >> >> >> > reproduce the bond distributions in the melt. > >> >> >> >> >> > > >> >> >> >> >> > According to the tutorial of "hexane/ibi_bonded", I made > a > >> >> >> >> >> > setting.xml > >> >> >> >> >> > and > >> >> >> >> >> > prepared other files. > >> >> >> >> >> > But, at the calculation of dihedral distribution in the > IBI > >> >> >> >> >> > steps, > >> >> >> >> >> > I > >> >> >> >> >> > always > >> >> >> >> >> > meet a strange sharp peak at an edge of the distribution > >> >> >> >> >> > (one > >> >> >> >> >> > data > >> >> >> >> >> > point) as > >> >> >> >> >> > the attached png file. This gives a sharp dihedral > potential > >> >> >> >> >> > at > >> >> >> >> >> > the > >> >> >> >> >> > edge, > >> >> >> >> >> > and then the next simulation often diverges. > >> >> >> >> >> > Although I tried other values of <min>, <max>, and > <step>, > >> >> >> >> >> > the > >> >> >> >> >> > situation > >> >> >> >> >> > did > >> >> >> >> >> > not changed. > >> >> >> >> >> > Is there any ways to manage this peak in the setting.xml? > >> >> >> >> >> Your settings.xml look correct to me! > >> >> >> >> >> > >> >> >> >> >> IBI for dihedrals isn't very well test and it looks to me > >> >> >> >> >> there > >> >> >> >> >> is > >> >> >> >> >> an > >> >> >> >> >> issue with boundary conditions, i.e. dihedrals are > periodic. > >> >> >> >> >> Did you try to set max=-min=2.5, or min=0.5 and max= > 2pi-0.5? > >> >> >> >> >> > >> >> >> >> >> Looking at the distribution, it seems the bug is in > csg_stat > >> >> >> >> >> itself. > >> >> >> >> >> I > >> >> >> >> >> guess the problem is here: > >> >> >> >> >> > >> >> >> >> >> > >> >> >> >> >> > >> >> >> >> >> > >> >> >> >> >> < > https://github.com/votca/csg/blob/master/src/tools/csg_stat_imc.cc#L400> > >> >> >> >> >> It is marked as a TODO ;-) > >> >> >> >> >> However, the normalization should not matter as IBI does a > >> >> >> >> >> ratio > >> >> >> >> >> of > >> >> >> >> >> the distributions, but for the periodic histograms there > might > >> >> >> >> >> be > >> >> >> >> >> a > >> >> >> >> >> round off error. > >> >> >> >> >> > >> >> >> >> >> Christoph > >> >> >> >> >> > >> >> >> >> >> > >> >> >> >> >> > >> >> >> >> >> > > >> >> >> >> >> > Best regards > >> >> >> >> >> > Takahiro > >> >> >> >> >> > > >> >> >> >> >> > -- > >> >> >> >> >> > 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 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 [email protected]. > >> >> >> >> > To post to this group, send email to [email protected]. > > >> >> >> >> > 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 [email protected]. > >> >> >> > To post to this group, send email to [email protected]. > >> >> >> > 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 [email protected]. > >> >> > To post to this group, send email to [email protected]. > >> >> > 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 [email protected]. > >> > To post to this group, send email to [email protected]. > >> > 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 [email protected] <javascript:>. > > To post to this group, send email to [email protected] > <javascript:>. > > 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 [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
