On Wed, Jul 21, 2021 at 19:20 Mohsen Farshad <[email protected]> wrote:
> This means I have to use the following command to make the CG topology > file: > > "csg_gmxtopol --top topol.top --cg water.xml --out topol_CG.top" > > where water.xml and topol.top can be found in the SPC/E tutorial in the > atomistic folder. > > and for making the configuration file I can use the center of mass of > water molecules which is made by mapping command from atomistic SPC/E using > the following commands: > > echo "Mapping confout.gro to get the starting configuration for > coarse-grain > > csg_map --top topol.tpr --trj conf.gro --cg water.xml --out conf_cg.gro > > In the same way, it is asking the user to do it in the tutorial. > > Please let me know if any of the above commands or relevant explanation to > create the topology and configuration of the CG system is wrong. > All correct, you might have to check and hand-edit the generated topol.top. For spc/e you could also use the topology from the ibi tutorial. Christoph > > Thanks, > Mohsen > > On Wed, Jul 21, 2021 at 5:25 PM Christoph Junghans <[email protected]> > wrote: > >> On Wed, Jul 21, 2021 at 3:15 PM Mohsen Farshad <[email protected]> >> wrote: >> > >> > Thank you very much! I have still a single remaining confusion. >> > >> > Does this mean if I use atomistic configuration and topology files with >> GC potential table, the system automatically runs coarse-grained simulation >> using the following commands: >> >> No you will have to use a cg topology and configuration file. >> For the former you can csg_ gmxtopol, which will generate a good starting >> point. >> For the latter, you can just map the atomistic configuration file. >> >> Christoph >> > >> > gmx grompp -f grompp.mdp - p topol.top -c conf.gro >> > gmx mdrun -table table_CG_CG.xvg >> > >> > where conf.gro and topol are atomistic configuration and topology >> files, and table_CG_CG.xvg is the potential table extracted from FM >> technique. >> > >> > Thanks, >> > Mohsen >> > >> > >> > >> > On Wed, Jul 21, 2021 at 5:09 PM Christoph Junghans <[email protected]> >> wrote: >> >> >> >> On Wed, Jul 21, 2021 at 12:45 PM Mohsen Farshad >> >> <[email protected]> wrote: >> >> > >> >> > Hi Christoph, >> >> > >> >> > Is this correction answer to my question number 2, "Does the FM >> technique aim to extract a table potential for CG system from the atomistic >> system with matching the forces? Can we use this extracted FM potential >> table for CG simulations --- not IBI, just normal CG MD simulation? If so >> would you please let me know how can I use this potential table to run CG >> simulations and what files are needed for that?": >> >> > >> >> > gmx grompp -f grompp.mdp - p topol.top -c confout.gro >> >> > gmx mdrun -table table_CG_CG.xvg >> >> > >> >> > where confout.gro is GC configuration file, and table_CG_CG.xvg is >> the potential table extracted from FM technique. >> >> Yes that that is correct, but can also use the mapped atomistic >> >> conf.gro instead of confout.gro >> >> >> >> Christoph >> >> > >> >> > Thanks, >> >> > Mohsen >> >> > >> >> > On Wed, Jul 21, 2021 at 11:56 AM Mohsen Farshad < >> [email protected]> wrote: >> >> >> >> >> >> Thanks for the explanation. I have still some difficulty >> understanding the process, and I have the following questions: >> >> >> >> >> >> 1. Are C6 and C12 are literally summed up ("+") or they are just >> combined during the FM process --- essentially they have not ever gotten >> separated? >> >> >> >> >> >> 2. Does the FM technique aim to extract a table potential for CG >> system from the atomistic system with matching the forces? Can we use this >> extracted FM potential table for CG simulations --- not IBI, just normal CG >> MD simulation? If so would you please let me know how can I use this >> potential table to run CG simulations and what files are needed for that? >> >> >> >> >> >> Thank you, >> >> >> Mohsen >> >> >> >> >> >> On Tue, Jul 20, 2021 at 5:07 PM Christoph Junghans < >> [email protected]> wrote: >> >> >>> >> >> >>> On Tue, Jul 20, 2021 at 8:47 AM Mohsen Farshad < >> [email protected]> wrote: >> >> >>> > >> >> >>> > Thanks for the explanation. I am a bit confused. Is there any >> repulsion term in the Votca potential? Would you please explain what kind >> of potential is that? >> >> >>> >> >> >>> Gromacs just has the C6 and C12 tables columns, but in the case of >> >> >>> VOTCA we just add the C6 and C12 parts together and you can make >> one >> >> >>> of them zero. >> >> >>> (see >> https://manual.gromacs.org/documentation/2019.5/reference-manual/special/tabulated-interaction-functions.html#user-specified-potential-functions >> ) >> >> >>> Basically because it is not easy to separate the C6 from the C12 >> part >> >> >>> and also because you can do some funky things by using the C6 part >> for >> >> >>> something else. >> >> >>> >> >> >>> > >> >> >>> > Also in SPCE tutorial, to run CG simulation, it is suggested to >> use the files for ibi example. I have a few questions in regards to this >> part of the tutorial: >> >> >>> > >> >> >>> > 1. What command should I use to run coarse grain: >> >> >>> > >> >> >>> > "gmx grompp" and then "gmx mdrun -v" >> >> >>> This runs a MD simulation directly only use that after >> coarse-graining >> >> >>> or for atomistic simulation. >> >> >>> >> >> >>> > >> >> >>> > or "csg_inverse --options settings.xml" >> >> >>> This is the right command to do IBI >> >> >>> >> >> >>> > >> >> >>> > 1. Would you explicitly explain how should I adjust the >> settings.xml to make it compatible with the potential table that comes from >> FM. The current IBI setting.xml uses IBI interactive algorithm. Is that >> needed to run CG simulation using FM potential? --- if setting.xml is not >> needed please ignore this question. >> >> >>> >> >> >>> FM is a different CG method than IBI. FM is one shot and done, >> while >> >> >>> IBI is iterative. >> >> >>> You could use the FM potential as a starting potential for IBI, but >> >> >>> this is kind of pointless as FM matches the forces, while IBI >> matches >> >> >>> the structure. >> >> >>> >> >> >>> > >> >> >>> > 3. For CG simulation the CG configuration should be used or >> atomistic one? >> >> >>> The CG one. >> >> >>> >> >> >>> Christoph >> >> >>> >> >> >>> > >> >> >>> > Thank you, >> >> >>> > Mohsen >> >> >>> > >> >> >>> > >> >> >>> > On Mon, Jul 19, 2021 at 10:38 PM Christoph Junghans < >> [email protected]> wrote: >> >> >>> >> >> >> >>> >> On Mon, Jul 19, 2021 at 5:47 PM Mohsen Farshad < >> [email protected]> wrote: >> >> >>> >> > >> >> >>> >> > Here are the potential, force, and output potentials. Would >> you please let me know whether they are correct? >> >> >>> >> The outcomes are actually correct. >> >> >>> >> >> >> >>> >> Your forces and the potential ends at 0.9nm and so is the xvg >> file. >> >> >>> >> The values smaller than 0.9nm are not zero. >> >> >>> >> We shift the potential in such a way that it is zero at the >> cutoff, >> >> >>> >> hence all values for r> 0.9nm are zero. >> >> >>> >> We put the values in the C12 column of the gromacs xvg table, >> hence >> >> >>> >> columns 2-5 are empty and only columns 6+7 have numbers. >> >> >>> >> >> >> >>> >> Christoph >> >> >>> >> > >> >> >>> >> > Thank you, >> >> >>> >> > Mohsen >> >> >>> >> > >> >> >>> >> > On Mon, Jul 19, 2021 at 6:34 PM Christoph Junghans < >> [email protected]> wrote: >> >> >>> >> >> >> >> >>> >> >> On Mon, Jul 19, 2021 at 3:04 PM Mohsen Farshad < >> [email protected]> wrote: >> >> >>> >> >> > >> >> >>> >> >> > Hi Christoph, >> >> >>> >> >> > >> >> >>> >> >> > I was able to install the Votca using Spack. However, >> going through the tutorial I confronted an error after executing the >> following command: >> >> >>> >> >> > >> >> >>> >> >> > csg_call table integrate CG-CG.force CG-CG.pot >> >> >>> >> >> > >> >> >>> >> >> > The last lines of the error is as follows: >> >> >>> >> >> > >> >> >>> >> >> > #000: >> /tmp/tuo98996/spack-stage/spack-stage-hdf5-1.10.7-3mcrng3jtezm72xs2i2fbwpwzogxsupf/spack-src/src/H5T.c >> line 1708 in H5Tcopy(): not a datatype or dataset >> >> >>> >> >> > >> >> >>> >> >> > major: Invalid arguments to routine >> >> >>> >> >> > >> >> >>> >> >> > minor: Inappropriate type >> >> >>> >> >> > >> >> >>> >> >> > Running subscript 'table_integrate.pl CG-CG.force >> CG-CG.pot' (from tags table integrate) dir >> /home/tuo98996/spack/opt/spack/linux-centos7-broadwell/gcc-9.3.0/votca-csg-stable-7slgbunnjcw6657pwdjeshozxpfzi3d5/share/votca/scripts/invers >> >> >>> >> >> > >> >> >>> >> >> > >> >> >>> >> >> > The resulting CG table potential is zero for all the >> distances. >> >> >>> >> >> The integrate script will only act on the first valid point, >> usually >> >> >>> >> >> marked with "i" in the last column of the force table. >> >> >>> >> >> So that might be the problem. Otherwise send us the force >> table and we >> >> >>> >> >> can have a look as well. >> >> >>> >> >> >> >> >>> >> >> Christoph >> >> >>> >> >> >> >> >>> >> >> > >> >> >>> >> >> > >> >> >>> >> >> > Looking forward to your feedback, >> >> >>> >> >> > >> >> >>> >> >> > >> >> >>> >> >> > Thanks, >> >> >>> >> >> > >> >> >>> >> >> > Mohsen >> >> >>> >> >> > >> >> >>> >> >> > >> >> >>> >> >> > >> >> >>> >> >> > >> >> >>> >> >> > On Thu, Jul 15, 2021 at 7:02 PM Christoph Junghans < >> [email protected]> wrote: >> >> >>> >> >> >> >> >> >>> >> >> >> Can you run "spack cd -b votca-csg@stable" and look for >> a .log file in there? >> >> >>> >> >> >> >> >> >>> >> >> >> Christoph >> >> >>> >> >> >> >> >> >>> >> >> >> On Thu, Jul 15, 2021 at 2:42 PM Mohsen Farshad < >> [email protected]> wrote: >> >> >>> >> >> >> > >> >> >>> >> >> >> > On the cluster, the run is not ending now. In my own >> machine, it says: >> >> >>> >> >> >> > >> >> >>> >> >> >> > ==> Error: >> votca-csg-stable-t3g3evics7o4vvqtxxunsnx2p67u56bg: Package was not installed >> >> >>> >> >> >> > >> >> >>> >> >> >> > ==> Error: Installation request failed. Refer to >> reported errors for failing package(s). >> >> >>> >> >> >> > >> >> >>> >> >> >> > >> >> >>> >> >> >> > The last comment on the cluster is following: >> >> >>> >> >> >> > >> >> >>> >> >> >> > [+] >> /home/tuo98996/spack/opt/spack/linux-centos7-haswell/gcc-4.8.5/gromacs-2019.6-xtfitykzurvzarvflpj2v6cu3wywr5fc >> >> >>> >> >> >> > >> >> >>> >> >> >> > >> >> >>> >> >> >> > >> >> >>> >> >> >> > On Thu, Jul 15, 2021 at 4:38 PM Christoph Junghans < >> [email protected]> wrote: >> >> >>> >> >> >> >> >> >> >>> >> >> >> >> On Thu, Jul 15, 2021 at 2:34 PM Mohsen Farshad < >> [email protected]> wrote: >> >> >>> >> >> >> >> > >> >> >>> >> >> >> >> > Hi Christoph, >> >> >>> >> >> >> >> > >> >> >>> >> >> >> >> > After cloning Spack I inserted the following >> commands on my own machine and the cluster, but neither machines were able >> to successfully complete the installation after a relatively long time. >> >> >>> >> >> >> >> > >> >> >>> >> >> >> >> > git clone https://github.com/spack/spack.git spack >> >> >>> >> >> >> >> > source spack/share/spack/setup-env.sh >> >> >>> >> >> >> >> > spack install votca-csg@stable >> >> >>> >> >> >> >> > >> >> >>> >> >> >> >> > Do you think there is something wrong with the >> compiler or I am missing some commands and installation is more complicated >> than I am thinking of? >> >> >>> >> >> >> >> >> >> >>> >> >> >> >> Can you post the error message? >> >> >>> >> >> >> >> >> >> >>> >> >> >> >> Christoph >> >> >>> >> >> >> >> > >> >> >>> >> >> >> >> > I have made sure the Spack is updated. >> >> >>> >> >> >> >> > >> >> >>> >> >> >> >> > Looking forward to hearing from you, >> >> >>> >> >> >> >> > >> >> >>> >> >> >> >> > Thanks, >> >> >>> >> >> >> >> > Mohsen >> >> >>> >> >> >> >> > >> >> >>> >> >> >> >> > On Sat, Jul 10, 2021 at 10:01 AM Christoph Junghans < >> [email protected]> wrote: >> >> >>> >> >> >> >> >> >> >> >>> >> >> >> >> >> On Fri, Jul 9, 2021 at 3:52 PM Christoph Junghans < >> [email protected]> wrote: >> >> >>> >> >> >> >> >> > >> >> >>> >> >> >> >> >> > On Fri, Jul 9, 2021 at 3:42 PM Mohsen Farshad < >> [email protected]> wrote: >> >> >>> >> >> >> >> >> > > >> >> >>> >> >> >> >> >> > > Hi Votca developers, >> >> >>> >> >> >> >> >> > > >> >> >>> >> >> >> >> >> > > Is there a way to solve this issue without the >> need for installation of "votca@stable" using spack? >> >> >>> >> >> >> >> >> > Not really, we really have to make a 2021.1 >> release and bump the spackage. >> >> >>> >> >> >> >> >> > Alternatively, you could apply the code change of >> the patch >> >> >>> >> >> >> >> >> > ( >> https://github.com/votca/tools/commit/6bb7e35ba7d1a31247eafb323be2777ec0439cfe >> ) >> >> >>> >> >> >> >> >> > manually. >> >> >>> >> >> >> >> >> > I also made a quick fix in spack: >> https://github.com/spack/spack/pull/24815 >> >> >>> >> >> >> >> >> > Once that is merged, you should be good to go. >> >> >>> >> >> >> >> >> The fix is part of spack now, just pull the latest >> version of spack >> >> >>> >> >> >> >> >> and everything should be fine. >> >> >>> >> >> >> >> >> >> >> >>> >> >> >> >> >> > >> >> >>> >> >> >> >> >> > Christoph >> >> >>> >> >> >> >> >> > >> >> >>> >> >> >> >> >> > > >> >> >>> >> >> >> >> >> > > Thanks, >> >> >>> >> >> >> >> >> > > Mohsen >> >> >>> >> >> >> >> >> > > ---------- Forwarded message --------- >> >> >>> >> >> >> >> >> > > From: [email protected] <Unknown> >> >> >>> >> >> >> >> >> > > Date: Thursday, July 8, 2021 at 6:09:31 PM UTC-4 >> >> >>> >> >> >> >> >> > > Subject: C++ Compiler issue >> >> >>> >> >> >> >> >> > > To: [email protected] <Unknown> >> >> >>> >> >> >> >> >> > > >> >> >>> >> >> >> >> >> > > >> >> >>> >> >> >> >> >> > > Hi Votca developers, >> >> >>> >> >> >> >> >> > > >> >> >>> >> >> >> >> >> > > My question: C++ Compiler issue: I am trying to >> install VOTCA on a supercomputer using spack. I am getting a C++ error. >> Could you please have a look at the attached log file? I am trying to >> figure out what my next steps are. >> >> >>> >> >> >> >> >> > > >> >> >>> >> >> >> >> >> > > Response from Christoph: The issue you found >> is already fixed (see >> >> >>> >> >> >> >> >> > > https://github.com/votca/tools/pull/361), but >> not part of a release >> >> >>> >> >> >> >> >> > > yet. >> >> >>> >> >> >> >> >> > > You can install "votca@stable" using spack to >> get the fix. >> >> >>> >> >> >> >> >> > > >> >> >>> >> >> >> >> >> > > Apologies for the test email. >> >> >>> >> >> >> >> >> > > >> >> >>> >> >> >> >> >> > > Thank you >> >> >>> >> >> >> >> >> > > Akash >> >> >>> >> >> >> >> >> > > >> >> >>> >> >> >> >> >> > > -- >> >> >>> >> >> >> >> >> > > 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/4ee1f111-852d-4526-9920-55cfe9b110e9n%40googlegroups.com >> . >> >> >>> >> >> >> >> >> > >> >> >>> >> >> >> >> >> > >> >> >>> >> >> >> >> >> > >> >> >>> >> >> >> >> >> > -- >> >> >>> >> >> >> >> >> > Christoph Junghans >> >> >>> >> >> >> >> >> > Web: http://www.compphys.de >> >> >>> >> >> >> >> >> >> >> >>> >> >> >> >> >> >> >> >>> >> >> >> >> >> >> >> >>> >> >> >> >> >> -- >> >> >>> >> >> >> >> >> 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/CAHG27e42Gj-VuA2sudLLec34W8J5RNuu0ocod9C8aee7jwoMEg%40mail.gmail.com >> . >> >> >>> >> >> >> >> > >> >> >>> >> >> >> >> > -- >> >> >>> >> >> >> >> > 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/CAAbE4DpAJGCt-_E9RLcOQOA8QQ0jDcsm4AyHtHVfGN4JMZiqdA%40mail.gmail.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/CAHG27e4cEtmjOuKO3QEMgoHsZSyAJ%3Dp5%2BPS2bihs25p6S%3DkZSA%40mail.gmail.com >> . >> >> >>> >> >> >> > >> >> >>> >> >> >> > -- >> >> >>> >> >> >> > 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/CAAbE4Dq6vsiEjqxsJGoVLawnA4VwPzLaCbO7zn3Avn2xJoa5rg%40mail.gmail.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/CAHG27e6UhCYcqbPEb5tNk7E4dS6-4OZGzmtA9tjc7zUNsAcg2A%40mail.gmail.com >> . >> >> >>> >> >> > >> >> >>> >> >> > -- >> >> >>> >> >> > 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/CAAbE4DqTUn3QnuN1QFwb6UBnouvgbFzAJWfb9YeuL8sPNc7LvQ%40mail.gmail.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/CAHG27e67gFfpCoCrSE3LqRUd_JJkxhzrX%2BiZjaXqWPZL6KSTXQ%40mail.gmail.com >> . >> >> >>> >> > >> >> >>> >> > >> >> >>> >> > >> >> >>> >> > -- >> >> >>> >> > Mohsen Farshad >> >> >>> >> > Ph.D. Chemistry >> >> >>> >> > University of Maine >> >> >>> >> > >> >> >>> >> > -- >> >> >>> >> > 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/CAAbE4Dr9PXU%3D7j4%3D0TP-azBAHucna2WoWpZxz%3DCGqReCrGnaFA%40mail.gmail.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/CAHG27e43wNAE%2BD_a4NhA9sCmJT8O8rMd4JpTW-fHrHBU0oOLAg%40mail.gmail.com >> . >> >> >>> > >> >> >>> > -- >> >> >>> > 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/CAAbE4Doyh8wWXaPFoYxHtMPdnrMDA%2BjtBhnPmY3nE9X60asS2g%40mail.gmail.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/CAHG27e5X1WAuY55LbM3_o5JP2ubHRgJexuHoO0_89bn2YcXvzw%40mail.gmail.com >> . >> >> >> >> >> >> >> >> >> >> >> >> -- >> >> >> Mohsen Farshad >> >> >> Ph.D. Chemistry >> >> >> University of Maine >> >> > >> >> > >> >> > >> >> > -- >> >> > Mohsen Farshad >> >> > Ph.D. Chemistry >> >> > University of Maine >> >> > >> >> > -- >> >> > 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/CAAbE4DpT89%2BR7m3%3DoFnT_JiEtV6Kx%3DuNSqohEZ5AW8bEBiFygg%40mail.gmail.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/CAHG27e6UmuWsd0XJ0NBE6McMTgsYPArPRDNo5OySir-jpAJNYQ%40mail.gmail.com >> . >> > >> > >> > >> > -- >> > Mohsen Farshad >> > Ph.D. Chemistry >> > University of Maine >> > >> > -- >> > 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/CAAbE4DpX7MN5NOxQC5SBbQfKESFyVt0iL_jb0sD4%3DVb3%2BMh%2B6w%40mail.gmail.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/CAHG27e6FpEd1X1WGSAMsp__Sj62-%2Bu_d%2BxVgOhRV1am_LDQOcg%40mail.gmail.com >> . >> > > > -- > Mohsen Farshad > Ph.D. Chemistry > University of Maine > > -- > 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/CAAbE4DoRNR8xanjRDrxEjAzyLomyP9CYYqMngLo_3dBAFvSf6A%40mail.gmail.com > <https://groups.google.com/d/msgid/votca/CAAbE4DoRNR8xanjRDrxEjAzyLomyP9CYYqMngLo_3dBAFvSf6A%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/CAHG27e4P_O0e-GhHc0YFS8EbTVOWBdttib7t4W6LQrQuf6xUgQ%40mail.gmail.com.
