On Mon, Sep 12, 2022 at 1:57 PM Sanjeet Singh <[email protected]> wrote:
> Hi Christoph, > > Thank you for your suggestions. Now, I am able to get the LAMMPS table. > > But, now I have some other doubt regarding the min, max, table_begin, and > table_end. > > I am trying to get the potential for a bond using csg_boltzmann. The > distribution function for this bond obtained using csg_boltzmann shows > values ranging from 0.292337 to 0.351548. > > Now, I am using the bond distribution obtained in the last step to get the > bonded potential. Again here, the min and max values used in the > boltzmann_cmds file is similar to the boundary values obtained from bonded > distribution file i.e. 0.292337 to 0.351548. > > Then, I am converting the bonded potential to lammps table using the > bond.xml script shown below: > > <cg> > <bonded> > <!-- FIRST BOND TYPE --> > <name>bond-AB</name> > <min>0.300337</min> > <max>0.343548</max> > <step>0.001</step> > <inverse> > <lammps> > <!-- name of the table for lammps run --> > <table>CG-BOND-AB.pot</table> > <!-- nm to angstrom --> > <scale>10</scale> > <!-- kJ/mol to kcal/mol --> > <y_scale>0.239006</y_scale> > <table_begin>0.2</table_begin> > <table_end>0.35</table_end> > <table_bins>0.001</table_bins> > </lammps> > </inverse> > </bonded> > <inverse> > <program>lammps</program> > </inverse> > </cg> > > Here, i have used the min as 0.300337 (0.292337 + 0.008) and max as > (0.351548 - 0.008) to leave room for interpolation . Is this correct? > Setting min and max is more art than anything else, you will have to play with that a bit and see. Also your step with 0.001 is very tiny and hopefully you have enough statistics in the histogram, so it is smooth. Otherwise the extrapolation might be problematic. Christoph > > Or, am I setting some incorrect values here? > > Thank you. > > Sanjeet > > > > On Sunday, September 11, 2022 at 8:15:18 PM UTC-4 Christoph Junghans wrote: > >> On Sun, Sep 11, 2022 at 2:28 PM Sanjeet Singh <[email protected]> wrote: >> >>> Hi Christoph, >>> >>> I followed your suggestion, but again i am getting the following error: >>> >>> ERROR: >>> # >>> # potential_to_lammps.sh: cg.inverse.program was not set to 'lammps', >>> but 'gromacs' (mind the default) # >>> # Details can be found above >>> >>> The bond.xml script which i am using is shown below: >>> >>> <cg> >>> <bonded> >>> <!-- name of the interaction --> >>> <name>bond-AB</name> >>> <min>0.20</min> >>> <max>0.361</max> >>> <step>0.001</step> >>> <inverse> >>> <program>lammps</program> >>> >> Well the cg.inverse.program is NOT an interaction property, but a global >> one, you will have to leave that line in the block below. >> Think about it is this way, bond.xml could contain multiple interaction >> and all interaction properties (csg_get_interaction_property) are inside a >> <bond> or <non-bonded> block and these can be different for each >> interaction, while the global properties (csg_get_property) live in the >> <cg> block out side of the <bond> block. >> >> The output will tell if it is a global property (line starts >> with csg_get_property) or an interaction specific one >> (csg_get_interaction_property). >> >> <!--<lammps>--> >>> <!-- name of the table for lammps run --> >>> <table>CG-BOND-AB.pot</table> >>> <!-- nm to angstrom --> >>> <scale>10</scale> >>> <!-- kJ/mol to kcal/mol --> >>> <y_scale>0.239006</y_scale> >>> <table_begin>0.20</table_begin> >>> <table_end>0.361</table_end> >>> <table_bins>0.001</table_bins> >>> <!--</lammps>--> >>> </inverse> >>> </bonded> >>> </cg> >>> >>> And i am using the following command: >>> >>> csg_call --ia-type bond --ia-name bond-AB --options bond.xml >>> convert_potential lammps --clean input_bond-AB.pot table_AB.xvg >>> >>> >>> Just to keep you updated, i wish to get the bonded potential using >>> boltzmann inversion. I am using the following command to get the bonded >>> distribution: >>> >>> csg_boltzmann --top topology.xml --trj Trajectory2.dump --cg PEO-10.xml >>> < boltzmann_cmds >>> >>> Then, i am using the following command to get the bonded potential: >>> >>> csg_boltzmann --top topology.xml --trj Trajectory2.dump --cg PEO-10.xml >>> < boltzmann_cmds >>> >>> Then, i am using the following command for smoothening of the potentials: >>> >>> csg_call --sloppy-tables table smooth bond.pot.ib input_bond.pot >>> >>> And finally, the following command to convert the bonded potential to >>> LAMMPS tables form. It is at this point where I am getting the error. >>> >>> csg_call --ia-type bond --ia-name bond-AB --options bond.xml >>> convert_potential lammps --clean input_bond-AB.pot table_AB.xvg >>> >> That looks fine, I think you can also do >> $ csg_call --ia-type bond --ia-name bond-AB --options bond.xml >> prepare_single ibi >> to do the same. And provide the to be inverted distribution in the >> inverse.target interaction property of the xml file. >> >> For iterative boltzmann inversion csg_inverse will also do boltzmann >> inversion in the initial step as well. >> Bonded interactions are always a bit flaky, so doing it manually might be >> better. >> >> >> >>> >>> Also, can you please explain this part: "Also if you set >>> table_begin, table_bins and table_end to the same values as min, step and >>> max respectively, it is kind of pointless to set them". I mean the >>> difference between min and table_begin, max and table_end. >>> >> In most cases you want to do a boltzmann inversion on a certain range >> (where the distribution is >0), but then write out a table that is much >> longer (up to the interaction cutoff) or finer grained (finer table_bins >> than the bin size you want to the inversion on - for statistics reasons), >> hence VOTC has both. >> >> Christoph >> >> >>> Sorry, for my ignorance and long post. >>> >>> Thank you. >>> >>> Sanjeet >>> >>> >>> >>> On Saturday, September 10, 2022 at 9:39:40 PM UTC-4 Christoph Junghans >>> wrote: >>> >>>> On Sat, Sep 10, 2022 at 10:23 AM Sanjeet Singh <[email protected]> >>>> wrote: >>>> >>>>> Hi, >>>>> >>>>> Can you please check my bond.xml file? if everything is correct there. >>>>> >>>> Sorry the entry VOTCA is looking for inverse.lammps.table_bins, and you >>>> (and I in my example) missed the <inverse> indentation of the block, try: >>>> <bond> >>>> <name>foo</name> >>>> <inverse> >>>> <lammps> >>>> <table_bins>0.01</table_bins> >>>> </lammps> >>>> </inverse> >>>> </bond> >>>> >>>> Also if you set table_begin, table_bins and table_end to the same >>>> values as min, step and max respectively, it is kind of pointless to set >>>> them. >>>> >>>> Christoph >>>> >>>>> >>>>> On Saturday, September 10, 2022 at 12:13:56 PM UTC-4 Sanjeet Singh >>>>> wrote: >>>>> >>>>>> Hi Christoph, >>>>>> >>>>>> I have moved my <lammps> block inside the <bond> block. But again, i >>>>>> am getting the following error. >>>>>> >>>>>> ERROR: >>>>>> >>>>>> # >>>>>> # csg_get_interaction_property: Could not get 'max' for interaction >>>>>> with name 'bond-AB' from bond.xml and no default was found in >>>>>> /usr/share/votca/xml/csg_defaults.xml # >>>>>> # Details can be found above >>>>>> >>>>>> And, if i am setting the min, max, and step value, as shown in my >>>>>> bond.xml file, THEN the <lammps> block is not read again, and i am >>>>>> getting >>>>>> the following error. >>>>>> >>>>>> ERROR: >>>>>> >>>>>> # >>>>>> # do_external: subscript >>>>>> >>>>>> # >>>>>> # /usr/share/votca/scripts/inverse/table_to_tab.pl --header lammps >>>>>> --type bond input_bond-AB.pot.shift.dq5Vy input_bond-AB.pot.deriv.JWRcY >>>>>> ./table/table_AB.xvg # >>>>>> # (from tags convert_potential tab) failed >>>>>> >>>>>> # >>>>>> # Details can be found above >>>>>> >>>>>> I am attaching all my files here for your reference. >>>>>> On Friday, September 9, 2022 at 10:42:55 PM UTC-4 Christoph Junghans >>>>>> wrote: >>>>>> >>>>>>> On Fri, Sep 9, 2022 at 7:01 PM Sanjeet Singh <[email protected]> >>>>>>> wrote: >>>>>>> >>>>>>>> Hi Christoph, >>>>>>>> >>>>>>>> Thank you for your prompt response. Actually, i am not able to >>>>>>>> understand the following lines: >>>>>>>> >>>>>>>> csg_get_interaction_property: No value for >>>>>>>> 'inverse.lammps.table_bins' found in bond.xml, trying >>>>>>>> /usr/share/votca/xml/csg_defaults.xml >>>>>>>> csg_get_interaction_property: returning emtpy value for >>>>>>>> 'inverse.lammps.table_bins' >>>>>>>> csg_get_interaction_property: No value for >>>>>>>> 'inverse.lammps.table_begin' found in bond.xml, trying >>>>>>>> /usr/share/votca/xml/csg_defaults.xml >>>>>>>> csg_get_interaction_property: returning emtpy value for >>>>>>>> 'inverse.lammps.table_begin' >>>>>>>> >>>>>>> >>>>>>> >>>>>>>> >>>>>>>> I have given the values of table_bins, table_begin, in my bond.xml >>>>>>>> file. But, i don't think csg_call is reading these values from there. >>>>>>>> And >>>>>>>> same is the case for lammps.scale and lammps.y_scale. Why csg_call is >>>>>>>> taking the default values, if the values for these parameters are >>>>>>>> already >>>>>>>> given in bond.xml file. >>>>>>>> >>>>>>> >>>>>>> The table properties etc are an per-interaction property (hence the >>>>>>> line with csg_get_interaction_property instead of csg_get_property) >>>>>>> So for VOTCA to read it you will have to move that part of the >>>>>>> <lammps> block inside the <bond> block, e.g. >>>>>>> <bond> >>>>>>> <name>foo</name> >>>>>>> <lammps> >>>>>>> <table_bins>0.01</table_bins> >>>>>>> </lammps> >>>>>>> </bond> >>>>>>> >>>>>>> >>>>>>> >>>>>>>> >>>>>>>> And furthermore, what is the meaning of scriptpath in the following >>>>>>>> lines. >>>>>>>> >>>>>>>> csg_get_property: No value for 'cg.inverse.scriptpath' found in >>>>>>>> bond.xml, trying /usr/share/votca/xml/csg_defaults.xml >>>>>>>> csg_get_property: returning emtpy value for 'cg.inverse.scriptpath' >>>>>>>> >>>>>>> VOTCA has the option to use user-provided scripts, e.g. you can use >>>>>>> your own custom interpolation script, and the script path would be the >>>>>>> place where you would put them. >>>>>>> For standard usage, this is ok to be empty. >>>>>>> >>>>>>> Christoph >>>>>>> >>>>>>>> >>>>>>>> Thank you. >>>>>>>> >>>>>>>> Sanjeet >>>>>>>> >>>>>>>> >>>>>>>> >>>>>>>> On Fri, Sep 9, 2022 at 6:34 PM Christoph Junghans < >>>>>>>> [email protected]> wrote: >>>>>>>> >>>>>>>>> On Fri, Sep 9, 2022 at 1:06 PM Sanjeet Singh <[email protected]> >>>>>>>>> wrote: >>>>>>>>> > >>>>>>>>> > Hi Christoph, >>>>>>>>> > >>>>>>>>> > I am trying to convert the bonded potential to LAMMPS table. For >>>>>>>>> this, i am using the following command: >>>>>>>>> > >>>>>>>>> > csg_call --ia-type bond --ia-name bond-AB --options bond.xml >>>>>>>>> convert_potential lammps --clean input_bond-AB.pot table_AB.xvg >>>>>>>>> > >>>>>>>>> > I am able to get the final output file table_AB.xvg. >>>>>>>>> > >>>>>>>>> > But, i am not able to understand the following lines on TERMINAL. >>>>>>>>> > >>>>>>>>> > csg_get_property: No value for 'cg.inverse.scriptpath' found in >>>>>>>>> bond.xml, trying /usr/share/votca/xml/csg_defaults.xml >>>>>>>>> > csg_get_property: returning emtpy value for >>>>>>>>> 'cg.inverse.scriptpath' >>>>>>>>> > We are using Sim Program: lammps >>>>>>>>> > Running subscript 'potential_to_lammps.sh --clean >>>>>>>>> input_bond-AB.pot ./TABLE/table_AB.xvg' (from tags convert_potential >>>>>>>>> lammps) dir /usr/share/votca/scripts/inverse >>>>>>>>> > Convert input_bond-AB.pot to ./TABLE/table_AB.xvg >>>>>>>>> > csg_get_interaction_property: No value for >>>>>>>>> 'inverse.lammps.table_bins' found in bond.xml, trying >>>>>>>>> /usr/share/votca/xml/csg_defaults.xml >>>>>>>>> > csg_get_interaction_property: returning emtpy value for >>>>>>>>> 'inverse.lammps.table_bins' >>>>>>>>> > csg_get_interaction_property: No value for >>>>>>>>> 'inverse.lammps.table_begin' found in bond.xml, trying >>>>>>>>> /usr/share/votca/xml/csg_defaults.xml >>>>>>>>> > csg_get_interaction_property: returning emtpy value for >>>>>>>>> 'inverse.lammps.table_begin' >>>>>>>>> > csg_get_interaction_property: No value for >>>>>>>>> 'inverse.lammps.table_end' found in bond.xml, trying >>>>>>>>> /usr/share/votca/xml/csg_defaults.xml >>>>>>>>> > csg_get_interaction_property: returning emtpy value for >>>>>>>>> 'inverse.lammps.table_end' >>>>>>>>> > csg_get_interaction_property: No value for >>>>>>>>> 'inverse.lammps.scale' found in bond.xml, trying >>>>>>>>> /usr/share/votca/xml/csg_defaults.xml >>>>>>>>> > csg_get_interaction_property: value for 'inverse.lammps.scale' >>>>>>>>> from /usr/share/votca/xml/csg_defaults.xml: 1 >>>>>>>>> > csg_get_interaction_property: No value for >>>>>>>>> 'inverse.lammps.y_scale' found in bond.xml, trying >>>>>>>>> /usr/share/votca/xml/csg_defaults.xml >>>>>>>>> > csg_get_interaction_property: value for 'inverse.lammps.y_scale' >>>>>>>>> from /usr/share/votca/xml/csg_defaults.xml: 1 >>>>>>>>> > Running critical command 'mktemp input_bond-AB.pot.smooth.XXXXX' >>>>>>>>> > Running critical command 'csg_resample --in input_bond-AB.pot >>>>>>>>> --out input_bond-AB.pot.smooth.I7rqa --grid 0:0.001:1.0' >>>>>>>>> > Running critical command 'mktemp >>>>>>>>> input_bond-AB.pot.extrapol.XXXXX' >>>>>>>>> > csg_get_interaction_property: No value for >>>>>>>>> 'inverse.lammps.table_left_extrapolation' found in bond.xml, trying >>>>>>>>> /usr/share/votca/xml/csg_defaults.xml >>>>>>>>> > csg_get_interaction_property: returning emtpy value for >>>>>>>>> 'inverse.lammps.table_left_extrapolation' >>>>>>>>> > csg_get_interaction_property: No value for >>>>>>>>> 'inverse.lammps.table_right_extrapolation' found in bond.xml, trying >>>>>>>>> /usr/share/votca/xml/csg_defaults.xml >>>>>>>>> > csg_get_interaction_property: returning emtpy value for >>>>>>>>> 'inverse.lammps.table_right_extrapolation' >>>>>>>>> > Running subscript 'potential_extrapolate.sh --clean --type bond >>>>>>>>> input_bond-AB.pot.smooth.I7rqa input_bond-AB.pot.extrapol.IjNh9' >>>>>>>>> (from tags >>>>>>>>> potential extrapolate) dir /usr/share/votca/scripts/inverse >>>>>>>>> > Extrapolate input_bond-AB.pot.smooth.I7rqa to >>>>>>>>> input_bond-AB.pot.extrapol.IjNh9 >>>>>>>>> > Running critical command 'mktemp >>>>>>>>> input_bond-AB.pot.smooth.I7rqa.onlyleft.XXXXX' >>>>>>>>> > Running subscript 'table_extrapolate.pl --function linear >>>>>>>>> --avgpoints 3 --region left input_bond-AB.pot.smooth.I7rqa >>>>>>>>> input_bond-AB.pot.smooth.I7rqa.onlyleft.FDhHj' (from tags table >>>>>>>>> extrapolate) dir /usr/share/votca/scripts/inverse >>>>>>>>> > table_extrapolate.pl: extrapolating the left using linear with >>>>>>>>> gradient -2509.86163466666 >>>>>>>>> > Running subscript 'table_extrapolate.pl --function linear >>>>>>>>> --avgpoints 3 --region right >>>>>>>>> input_bond-AB.pot.smooth.I7rqa.onlyleft.FDhHj >>>>>>>>> input_bond-AB.pot.extrapol.IjNh9' (from tags table extrapolate) dir >>>>>>>>> /usr/share/votca/scripts/inverse >>>>>>>>> > table_extrapolate.pl: extrapolating the right using linear with >>>>>>>>> gradient 2241.54540033333 >>>>>>>>> > Running critical command 'mktemp >>>>>>>>> input_bond-AB.pot.interpol.XXXXX' >>>>>>>>> > Running critical command 'mktemp input_bond-AB.pot.deriv.XXXXX' >>>>>>>>> > Running critical command 'csg_resample --in >>>>>>>>> input_bond-AB.pot.extrapol.IjNh9 --out >>>>>>>>> input_bond-AB.pot.interpol.LyEum >>>>>>>>> --grid 0:0.001:1.0 --der input_bond-AB.pot.deriv.TAbSL --comment >>>>>>>>> Created on >>>>>>>>> Fri Sep 9 03:02:09 PM EDT 2022 by sanjeetsingh@fedora >>>>>>>>> > called from potential_to_lammps.sh, version 2022-dev >>>>>>>>> > settings file: >>>>>>>>> '/home/sanjeetsingh/Documents/SANJEET-PEO/PEO-TRIAL/MAPPING-TRIAL/RDF-GENERATION/BONDED-POTENTIAL/bond.xml' >>>>>>>>> > working directory: >>>>>>>>> /home/sanjeetsingh/Documents/SANJEET-PEO/PEO-TRIAL/MAPPING-TRIAL/RDF-GENERATION/BONDED-POTENTIAL' >>>>>>>>> > Running critical command 'mktemp input_bond-AB.pot.shift.XXXXX' >>>>>>>>> > Running subscript 'potential_shift.pl --type bond >>>>>>>>> input_bond-AB.pot.interpol.LyEum input_bond-AB.pot.shift.moz4C' (from >>>>>>>>> tags >>>>>>>>> potential shift) dir /usr/share/votca/scripts/inverse >>>>>>>>> > Running subscript 'table_to_tab.pl --header lammps --type bond >>>>>>>>> input_bond-AB.pot.shift.moz4C input_bond-AB.pot.deriv.TAbSL >>>>>>>>> ./TABLE/table_AB.xvg' (from tags convert_potential tab) dir >>>>>>>>> /usr/share/votca/scripts/inverse >>>>>>>>> > >>>>>>>>> > I mean, am i doing any mistake? >>>>>>>>> Is there an error? I don't see any error message above. >>>>>>>>> Just have a look at table_AB.xvg. The output above is mainly, so >>>>>>>>> you >>>>>>>>> can see all the sub steps that have done. >>>>>>>>> >>>>>>>>> In short lines starting with "csg_get_interaction_property" read >>>>>>>>> values from your xml file (or use the default if empty) >>>>>>>>> Line with "Running subscript .." run a sub step e.g. interpolation, >>>>>>>>> extrapolation >>>>>>>>> >>>>>>>>> Christoph >>>>>>>>> >>>>>>>>> > >>>>>>>>> > I am attaching my bond.xml file here. >>>>>>>>> > >>>>>>>>> > Can you please help me with this. >>>>>>>>> > >>>>>>>>> > Thank you. >>>>>>>>> > >>>>>>>>> > Sanjeet >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > >>>>>>>>> > -- >>>>>>>>> > Join us on Slack: https://join.slack.com/t/votca/signup >>>>>>>>> > --- >>>>>>>>> > 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 view this discussion on the web visit >>>>>>>>> https://groups.google.com/d/msgid/votca/f13d79c3-fcf7-4f7d-b608-01546106f1b2n%40googlegroups.com >>>>>>>>> . >>>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>>> -- >>>>>>>>> Christoph Junghans >>>>>>>>> Web: http://www.compphys.de >>>>>>>>> >>>>>>>>> -- >>>>>>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>>>>>> --- >>>>>>>>> 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 view this discussion on the web visit >>>>>>>>> https://groups.google.com/d/msgid/votca/CAHG27e4TebU%3D%3DCC9CcWuTs_B-Tt7-c83P9F5nagM%2BiX5cAU3fA%40mail.gmail.com >>>>>>>>> . >>>>>>>>> >>>>>>>> >>>>>>>> >>>>>>>> -- >>>>>>>> *Sanjeet Kumar Singh* >>>>>>>> >>>>>>>> *Postdoctoral Fellow* >>>>>>>> >>>>>>>> *LPCM Lab.* >>>>>>>> *University De Sherbrooke* >>>>>>>> *Sherbrooke, Canada.* >>>>>>>> >>>>>>>> -- >>>>>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>>>>> --- >>>>>>>> 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 view this discussion on the web visit >>>>>>>> https://groups.google.com/d/msgid/votca/CABgeOec4V5xTeZ0vwNvzLNdKYp-SDzoCH-XEcgML729As5-NnA%40mail.gmail.com >>>>>>>> <https://groups.google.com/d/msgid/votca/CABgeOec4V5xTeZ0vwNvzLNdKYp-SDzoCH-XEcgML729As5-NnA%40mail.gmail.com?utm_medium=email&utm_source=footer> >>>>>>>> . >>>>>>>> >>>>>>> >>>>>>> >>>>>>> -- >>>>>>> Christoph Junghans >>>>>>> Web: http://www.compphys.de >>>>>>> >>>>>> -- >>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>> --- >>>>> 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 view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/1814c005-e9d6-4853-b9b5-bbf4d2c1c64dn%40googlegroups.com >>>>> <https://groups.google.com/d/msgid/votca/1814c005-e9d6-4853-b9b5-bbf4d2c1c64dn%40googlegroups.com?utm_medium=email&utm_source=footer> >>>>> . >>>>> >>>> >>>> >>>> -- >>>> Christoph Junghans >>>> Web: http://www.compphys.de >>>> >>> -- >>> Join us on Slack: https://join.slack.com/t/votca/signup >>> --- >>> 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 view this discussion on the web visit >>> https://groups.google.com/d/msgid/votca/9a85c1ca-0a67-4c91-a14a-e1142b7677den%40googlegroups.com >>> <https://groups.google.com/d/msgid/votca/9a85c1ca-0a67-4c91-a14a-e1142b7677den%40googlegroups.com?utm_medium=email&utm_source=footer> >>> . >>> >> >> >> -- >> Christoph Junghans >> Web: http://www.compphys.de >> > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > 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 view this discussion on the web visit > https://groups.google.com/d/msgid/votca/5854ef92-7fe3-4ea8-9509-e8b352d10179n%40googlegroups.com > <https://groups.google.com/d/msgid/votca/5854ef92-7fe3-4ea8-9509-e8b352d10179n%40googlegroups.com?utm_medium=email&utm_source=footer> > . > -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. 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