After I run the following command: csg_gmxtopol --top topol.tpr --cg water.xml --out topol_cg
the following topol_cg is generated: SOL 3 [atoms] ; nr type resnr residue atom cgnr charge mass 1 CG 1 RES CG 1 0.000000 18.015400 Is this incomplete? Is the attached spc/e topology file from the IBI folder belong to the coarse-graining spc/e? If so do you have any insight in regards to why the above topology file is not the same as the attached file? Thanks, Mohsen On Wed, Jul 21, 2021 at 9:32 PM Christoph Junghans <[email protected]> wrote: > > > 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 > <https://groups.google.com/d/msgid/votca/CAHG27e4P_O0e-GhHc0YFS8EbTVOWBdttib7t4W6LQrQuf6xUgQ%40mail.gmail.com?utm_medium=email&utm_source=footer> > . > -- 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. 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Description: Binary data
