Hi Alexander, In the very first e-mail, you have shown us the plot of table_.xvg, I suppose this is the forces column. Now you can see that the force is 0 before and after the region of interest. In fact, it does not matter how big K you put in topol.top for bond type 8, K*0 = 0. I think that's why the atoms fly away. What I usually did is to extrapolate the tables outside the interested regions. So please, check your tables, the forces column. If it contains a sequence of 0 for low values of r then you have a problem here. I use following script to do the conversion from a pure potential file (distance, energy, flag) to GROMACS bond tables: https://github.com/md-lab-tools/lab-tools/blob/master/scripts/votca/bond_convert.sh to convert .pot files to GROMACS format with the setting file: https://github.com/md-lab-tools/lab-tools/blob/master/scripts/votca/convert_bond.xml
Also, I have noticed that you use interchangeably bond types 1 and 2. Keep in mind that only bond type 1 is harmonic and bond type 2 is quadratic (so-called GROMOS bonds). Best, Jakub On Sat, May 5, 2018 at 4:00 PM Christoph Junghans <[email protected]> wrote: > On Sat, May 5, 2018 at 5:46 AM, Alexander Alexander > <[email protected]> wrote: > > Hi Christoph, > > > > Any idea, please? > I am out of ideas for now! > > > > > > > On Thursday, May 3, 2018 at 5:50:15 PM UTC-4, Alexander Alexander wrote: > >> > >> > >> > >> On Thursday, May 3, 2018 at 4:56:25 PM UTC-4, Christoph Junghans wrote: > >>> > >>> On Thu, May 3, 2018 at 1:46 PM, Alex <[email protected]> wrote: > >>> > > >>> > On Thu, May 3, 2018 at 3:03 PM, Christoph Junghans < > [email protected]> > >>> > wrote: > >>> >> > >>> >> On Thu, May 3, 2018 at 12:44 PM, Alexander Alexander > >>> >> <[email protected]> wrote: > >>> >> > Hi Christoph, > >>> >> > > >>> >> > On Wednesday, May 2, 2018 at 9:29:51 PM UTC-4, Christoph Junghans > >>> >> > wrote: > >>> >> >> > >>> >> >> On Wed, May 2, 2018 at 4:37 PM, Alexander Alexander > >>> >> >> <[email protected]> wrote: > >>> >> >> > Thanks. > >>> >> >> > > >>> >> >> > On Wednesday, May 2, 2018 at 5:54:50 PM UTC-4, Christoph > Junghans > >>> >> >> > wrote: > >>> >> >> >> > >>> >> >> >> On Wed, May 2, 2018 at 3:37 PM, Alexander Alexander > >>> >> >> >> <[email protected]> wrote: > >>> >> >> >> > Hi Christoph, > >>> >> >> >> > Thanks. > >>> >> >> >> > > >>> >> >> >> > On Wednesday, May 2, 2018 at 5:13:13 PM UTC-4, Christoph > >>> >> >> >> > Junghans > >>> >> >> >> > wrote: > >>> >> >> >> >> > >>> >> >> >> >> On Wed, May 2, 2018 at 1:38 PM, Alexander Alexander > >>> >> >> >> >> <[email protected]> wrote: > >>> >> >> >> >> > Dear all, > >>> >> >> >> >> > I did a > >>> >> >> >> >> > My IBI-bonded-nonbonded (after getting the nonbonded > >>> >> >> >> >> > potentials > >>> >> >> >> >> > via > >>> >> >> >> >> > IBI-nonbonded only) crashes dues to the "...bonded > >>> >> >> >> >> > interactions > >>> >> >> >> >> > could > >>> >> >> >> >> > not be > >>> >> >> >> >> > calculated because some atoms > >>> >> >> >> >> > involved moved further apart ...". By replacing the > >>> >> >> >> >> > ill-bond by > >>> >> >> >> >> > a > >>> >> >> >> >> > harmonic > >>> >> >> >> >> > potential in topol.top file "2 3 N 0.3453 K" where N > = > >>> >> >> >> >> > 1,2 > >>> >> >> >> >> > and > >>> >> >> >> >> > K > >>> >> >> >> >> > = > >>> >> >> >> >> > 5000, > >>> >> >> >> >> > the simulation are going well. Now what? what is the > >>> >> >> >> >> > relation > >>> >> >> >> >> > between > >>> >> >> >> >> > this > >>> >> >> >> >> > harmonic and the table_b2.xvg which was replaced by the > >>> >> >> >> >> > harmonic > >>> >> >> >> >> > one? > >>> >> >> >> >> > What > >>> >> >> >> >> > would happen for the table_b2.xvg? > >>> >> >> >> >> Sorry, I don't understand your question! Can you rephrase? > >>> >> >> >> >> > >>> >> >> >> > Let's say the calculation crashes when table_b2.xvg is used > >>> >> >> >> > but it > >>> >> >> >> > works > >>> >> >> >> > fine with "2 3 2 0.3453 1000" instead, then my question > is > >>> >> >> >> > that > >>> >> >> >> > "should > >>> >> >> >> > I continue the preregistration using "2 3 2 0.3453 1000" > >>> >> >> >> > and > >>> >> >> >> > forget > >>> >> >> >> > about the table_b2.xvg? If so, what would be the final right > >>> >> >> >> > table_b2.xvg at > >>> >> >> >> > the end? If not so, how I can take benefit from the > knowledge > >>> >> >> >> > of > >>> >> >> >> > "2 > >>> >> >> >> > 3 > >>> >> >> >> > 2 > >>> >> >> >> > 0.3453 1000" to improve the table_b2.xvg so that it would > >>> >> >> >> > work as > >>> >> >> >> > well? > >>> >> >> >> You know generate a table with k*(r-r_0) (with r_0=0.3453 > >>> >> >> >> andk=1000, > >>> >> >> >> clip out the middle part and replace it with the structured > part > >>> >> >> >> from > >>> >> >> >> BI. > >>> >> >> > >>> >> >> >> > >>> >> >> > OK, I see. > >>> >> >> > How about this instead: > >>> >> >> > The reason that the calculation crashes with table_b2.xvg is > that > >>> >> >> > the > >>> >> >> > table_b2.xvg represents a very low K (spring constant) so that > >>> >> >> > the > >>> >> >> > two > >>> >> >> > atoms > >>> >> >> > are getting apart. I was reading somewhere in the mailing list > >>> >> >> > that > >>> >> >> > the > >>> >> >> > last > >>> >> >> > number in "2 3 8 2 1 ; 1:bond-H1-L:1" is a kind of factor > >>> >> >> > for > >>> >> >> > the > >>> >> >> > third > >>> >> >> > column of the table_b2.xvg, so, don't you think it would be > >>> >> >> > possible > >>> >> >> > to > >>> >> >> > increase this factor to 2 or 3 (which means multiplying the > third > >>> >> >> > column) > >>> >> >> > until the calculation goes fine? > >>> >> >> Yeah, that sounds reasonable! Increasing the K helps usually > helps > >>> >> >> with the atoms getting too far apart. > >>> >> >> > >>> >> >> If you want to scale column 3 you will also have to modify > column 2 > >>> >> >> accordingly. > >>> >> >> Gromacs won't allow mismatching columns. > >>> >> > > >>> >> > I tried to scale both of the column 2 and 3 of table_b2.xvg using > a > >>> >> > lot > >>> >> > of > >>> >> > scale-factor, but they did not work and the missing bond ... error > >>> >> > is > >>> >> > still > >>> >> > here., I guess finding the right factor is not easy. > >>> >> > So, I tried your suggestion above, I mean k*(r-r_0) (with > r_0=0.3453 > >>> >> > andk=1000. T do so, I first created a bond.pot.ib potential > >>> >> > including 3 > >>> >> > columns as following: > >>> >> > #----------------- > >>> >> > bond.pot.in > >>> >> > #column1 #column2 # column3 > >>> >> > r (1000/2)*(r-0.3453)^2 -(1000)*(r-0.3453) > >>> >> > #------------------- > >>> >> > And added the letter "i" to the end of each row. > >>> Ok, I think there is some confusion about table format. > >>> > >>> The Gromacs (xvg) table format is: > >>> first column : Distance with unit nm > >>> Second column : Energy with unit KJ/mol > >>> Thirst column: Force with unit KJ/mol/nm > >>> > >>> However the VOTCA table format is just > >>> first column : Distance in simulation backend units > >>> Second column : Energy in simulation backend units > >>> Third column: flag > >>> (see section 3.6 of the VOTCA manual) > >> > >> Probably you mena the *.pot.ib or *.pot.in we get from csg_boltzmann. > >> Otherwise after converting them to the gromacs format by by csg_call... > .. > >> convert_potential gromacs... they have the gromacs units and formats. > >>> > >>> > >>> >> > Then I tried to converted the above bond.pot.in to table_b2.xvg > >>> >> > using > >>> >> > "csg_call --ia-type bond --ia-name bond-H1-L --options > bond-H1-L.xml > >>> >> > convert_potential gromacs ...". But then all of the second and > third > >>> >> > columns > >>> >> > of the new table_b2.xvg was just nan -nan. > >>> >> > Would you please let me know if the procedure is right and where I > >>> >> > am > >>> >> > doing > >>> >> > wrong? > >>> >> Not sure, can you post your input files? (pot.in and xml) > >>> > > >>> > Thanks. > >>> > Please find attached the files pot.in = Harmonic-bond-H1-L.pot.in > >>> > The two other files are the potential associated with this bond > >>> > obtained by > >>> > normal BI crashing the calculation. > >>> > I simply calculate the harmonic files using these two awk command: > >>> > > >>> > awk -v CONVFMT=%.7g '{$3 = (($1 - 0.34530000)**2)*(1000/2)} 1' > >>> > awk -v CONVFMT=%.7g '{$4 = ($1 - 0.34530000)*(-1000)} 1' > >>> Looking at Harmonic-bond-H1-L.pot.ib, something is screwed up. > >>> You have duplicated r values. > >>> $ head Harmonic-bond-H1-L.pot.ib > >>> 0.3432 0.002205 2.1 > >>> 0.3432 0.002205 2.1 > >>> > >>> Something like: > >>> $ awk 'BEGIN{for(r=0.3425;r<0.3481;r+=0.0005){print > >>> r,((r-0.34530000)**2)*(1000/2)},"i";}' > Harmonic-bond-H1-L.pot.ib > >>> $ csg_call --ia-type bond --ia-name bond-H1-L --options bond-H1-L.xml > >>> convert_potential gromacs Harmonic-bond-H1-L.pot.ib table_b2.xvg > >>> should work! > >> > >> Wow, it works now, thank you. > >> Just one issue; in "2 3 2 0.3453 K" of harmonic potential , > different > >> K from 500 to 50000 could work in this system, and then each K would > give > >> different pot.ib and table_b2.xvg of course with > >> (r-0.34530000)**2)*(1000/2), so, which one (K) is good to choose? > > > > Additionally, why using the "2 3 2 0.3453 K" in the harmonic format > > works fine in a calculation, but it does not work soemtimes when I > convert > > the "0.3453 K" to the table format following the remedy above? > Have another look here: > > http://www.gromacs.org/Documentation/How-tos/Tabulated_Potentials#Constructing_the_Table(s) > If you are doing the table right, otherwise this sounds like a bug in > gromacs to me! > > Christoph > > >> > >> > >> One more question: > >> After a IBI-nonbonded for a system, I am doing now IBI-bonded-nonbonded > >> for that system which has two bond types and one angle. They started > with a > >> promising fit with their dist.tgt's but afterward they do not have any > >> sensible improvement after 115 step now, even the angle.dist.new is > loosing > >> gradually its agreement with angle.dist.tgt. I was wondering what might > be > >> the reason? Below is part of my settings.xml file: The > <scale>1.5</scale> in > >> the first bond I choose just because I though it might help > improvement, but > >> no considerable improvement. > >> > >> <name>bond-D-E</name> > >> <min>0.200</min> > >> <max>0.500</max> > >> <step>0.0005</step> > >> <inverse> > >> <target>bond-D-E.dist.tgt</target> > >> <do_potential>1 0 0</do_potential> > >> <post_update>smooth</post_update> > >> <post_update_options> > >> <scale>1.5</scale> > >> </post_update_options> > >> <post_add>convergence</post_add> > >> <gromacs> > >> <table>table_b1.xvg</table> > >> </gromacs> > >> </inverse> > >> </bonded> > >> <!-- %%% --> > >> <bonded> > >> <name>angle-D-E-F</name> > >> <min>2.0</min> > >> <max>3.0</max> > >> <step>0.001</step> > >> <inverse> > >> <target>angle-D-E-F.dist.tgt</target> > >> <do_potential>0 0 1</do_potential> > >> <post_update>smooth</post_update> > >> <post_update_options> > >> <scale>0.1</scale> > >> </post_update_options> > >> <post_add>convergence</post_add> > >> <gromacs> > >> <table>table_a1.xvg</table> > >> </gromacs> > >> </inverse> > >> </bonded> > > > > > > Best regards, > > Alex > >> > >> > >> Thank you. > >> Regards, > >> Alex > >>> > >>> > >>> Christoph > >>> > >>> > >>> > > >>> > Regards, > >>> > Alex > >>> > > >>> >> > >>> >> Christoph > >>> >> > > >>> >> > Thank you. > >>> >> > Alex > >>> >> > > >>> >> >> >> > >>> >> >> >> > >>> >> >> >> > > >>> >> >> >> >> > >>> >> >> >> >> > Figures in attachment are the plot of > >>> >> >> >> >> > table_b2.xvg. > >>> >> >> >> >> > I got the bonded tables including the table_b2.xvg by > >>> >> >> >> >> > "csg_boltzmann" > >>> >> >> >> >> > --> > >>> >> >> >> >> > "csg_call --sloppy-tables" ---> "csg_call --ia-type bond > >>> >> >> >> >> > --ia-name > >>> >> >> >> >> > bond > >>> >> >> >> >> > ... > >>> >> >> >> >> > gromacs table_b2.xvg". And I am using the > >>> >> >> >> >> > bond(angle)-*.pot.in > >>> >> >> >> >> > as > >>> >> >> >> >> > initial > >>> >> >> >> >> > guesses for my IBI-all. > >>> >> >> >> >> > > >>> >> >> >> >> > The table_b1.xvg in gromacs manual has been defined such > >>> >> >> >> >> > that > >>> >> >> >> >> > the > >>> >> >> >> >> > the > >>> >> >> >> >> > r(nm), > >>> >> >> >> >> > f(r), f'(r) are the first, second and third column of > >>> >> >> >> >> > table_b2.xvg > >>> >> >> >> >> > where > >>> >> >> >> >> > f(r) is a cubic spline function in V_b(r_ij) = k*f(r_ij), > >>> >> >> >> >> > If > >>> >> >> >> >> > the > >>> >> >> >> >> > same > >>> >> >> >> >> > definition is applied for the table_b2.xvg obtained by > the > >>> >> >> >> >> > above > >>> >> >> >> >> > method? > >>> >> >> >> >> To be clear, the gromacs table format is x, f(x), -f'(x) > (see > >>> >> >> >> >> gromacs > >>> >> >> >> >> manual 4.2.14) > >>> >> >> >> >> > >>> >> >> >> >> I am not sure what your question is! Gromacs uses cubic > >>> >> >> >> >> spline > >>> >> >> >> >> internal to interpolate the table. > >>> >> >> >> >> However, if you set cg.inverse.gromacs.table_bins in your > xml > >>> >> >> >> >> file > >>> >> >> >> >> small enough (you had something like 0.002), then there > isn't > >>> >> >> >> >> much > >>> >> >> >> >> to > >>> >> >> >> >> interpolate. > >>> >> >> >> >> > >>> >> >> >> >> > >>> >> >> >> >> > What is the unit of f(r)? > >>> >> >> >> >> KJ/mol (gromacs energy units) > >>> >> >> >> >> > >>> >> >> >> >> > What is the unit of each column in table_b2.xvg in VOTCA? > >>> >> >> >> >> KJ/mol/nm (gromacs force units) > >>> >> >> >> > > >>> >> >> >> > Just to sum up the table format, can you please confirm me > >>> >> >> >> > that > >>> >> >> >> > the > >>> >> >> >> > table_b.xvg in VOTCA has the following format: > >>> >> >> >> > first column : Distance with unit nm > >>> >> >> >> > Second column : Energy with unit KJ/mol > >>> >> >> >> > Thirst column: Force with unit KJ/mol/nm > >>> >> >> >> For bonds (not angles) in gromacs that is the format! > >>> >> >> > > >>> >> >> > For angle the first column is degree probably. > >>> >> >> >> > >>> >> >> >> > >>> >> >> >> Also for a different simulation backend, e.g. lammps this will > >>> >> >> >> be > >>> >> >> >> different of course, too! > >>> >> >> > > >>> >> >> > > >>> >> >> > I have one more question which your comment on would be highly > >>> >> >> > appreciated: > >>> >> >> > In another IBI-bonded-nonbonded parameterization the "mpirun > -np > >>> >> >> > 64 > >>> >> >> > gmx_mpi > >>> >> >> > mdrun" work fine till step_021 of parameterization where it > >>> >> >> > crashes > >>> >> >> > because > >>> >> >> > it can not find any domain decomposition for 64 ranks that is > >>> >> >> > compatible > >>> >> >> > with the system size. Even it works in the minimization > >>> >> >> > simulation in > >>> >> >> > step_021. > >>> >> >> > I have already read most of the discussions about the error of > >>> >> >> > domain > >>> >> >> > decomposition, and I have tried different options like using > >>> >> >> > different > >>> >> >> > ranks > >>> >> >> > (64, 32, 16, 8, 40, 36) and also -rdd ... or -dds. However, no > >>> >> >> > success > >>> >> >> > yet. > >>> >> >> > I am totally confused with these parameters and I can not solve > >>> >> >> > the > >>> >> >> > issue. > >>> >> >> > So, below I have shared the md.log files for the step_20 (which > >>> >> >> > works > >>> >> >> > fine) > >>> >> >> > and step_21 (minimization which works fine) and step_21 (which > >>> >> >> > crashes), > >>> >> >> > and > >>> >> >> > I would be so appreciated if one could help me overcome the > >>> >> >> > issue. > >>> >> >> > About the machine: Running on 4 nodes with total 64 cores, 64 > >>> >> >> > logical > >>> >> >> > cores, > >>> >> >> > Cores per node: 16. > >>> >> >> > > >>> >> >> > md.log-20 > >>> >> >> > > >>> >> >> > > https://drive.google.com/open?id=1ZwYggDI1Hy_eYY8_nT8I50t91Wla0Obr > >>> >> >> > > >>> >> >> > md.log-21-mini > >>> >> >> > > >>> >> >> > > https://drive.google.com/open?id=1oYE4A6fC1L8u_vx4sR8RIq3EWiG9-7YB > >>> >> >> > > >>> >> >> > md.log-21 > >>> >> >> > > >>> >> >> > > https://drive.google.com/open?id=1ff_QJrdGvLFgwGU9xMY-IcqfxzF2jkAO > >>> >> >> Sorry, that really is a question for the gromacs user mailing > list. > >>> >> >> ([email protected]) > >>> >> >> > >>> >> >> Christoph > >>> >> >> > >>> >> >> > > >>> >> >> > > >>> >> >> > Thank you very much. > >>> >> >> > Regards, > >>> >> >> > Alex > >>> >> >> >> > >>> >> >> >> > >>> >> >> >> Christoph > >>> >> >> >> >> > >>> >> >> >> >> > >>> >> >> >> >> > > >>> >> >> >> >> > And would you please explain table_b2-1-3.png figure? > >>> >> >> >> >> Not sure what there is to explain..the code on how the > third > >>> >> >> >> >> column > >>> >> >> >> >> is > >>> >> >> >> >> calculated is here: > >>> >> >> >> >> > >>> >> >> >> >> > >>> >> >> >> >> > >>> >> >> >> >> > >>> >> >> >> >> > >>> >> >> >> >> > https://github.com/votca/csg/blob/master/share/scripts/inverse/table_to_xvg.pl#L95 > >>> >> >> >> > > >>> >> >> >> > Best regards, > >>> >> >> >> > Alex > >>> >> >> >> >> > >>> >> >> >> >> > >>> >> >> >> >> Christoph > >>> >> >> >> >> > >>> >> >> >> >> > Thank you very much. > >>> >> >> >> >> > Regards, > >>> >> >> >> >> > 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 [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 a topic in > the > >>> >> Google Groups "votca" group. > >>> >> To unsubscribe from this topic, visit > >>> >> https://groups.google.com/d/topic/votca/7Hh-gxZEpmI/unsubscribe. > >>> >> To unsubscribe from this group and all its topics, 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. > >>> > > >>> > > >>> > -- > >>> > 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. 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