On Sat, May 5, 2018 at 09:03 Jakub Krajniak <[email protected]> wrote:
> 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 > Thanks Jakub! Christoph > > 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. >> > -- > 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. 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