votca

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AKASH BANERJEE, … Christoph Junghans47

Jul 26

C++ Compiler issue

On Mon, Jul 26, 2021 at 2:27 PM Mohsen Farshad <mohsen.farshad@maine.edu> wrote: > >

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C++ Compiler issue

On Mon, Jul 26, 2021 at 2:27 PM Mohsen Farshad <mohsen.farshad@maine.edu> wrote: > >

Jul 26

Christoph Junghans

Jul 18

Votca 2021.1 released

Dear all, Votca 2021.1 was just released. A detailed list of changes can be found here: https://

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Votca 2021.1 released

Dear all, Votca 2021.1 was just released. A detailed list of changes can be found here: https://

Jul 18

Rishabh Guha, Christoph Junghans32

Jul 14

Error in using csg_map with a pdb file

On Wed, Jul 14, 2021 at 20:21 Rishabh Guha <rdguha@ncsu.edu> wrote: So the numbers I mentioned

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Error in using csg_map with a pdb file

On Wed, Jul 14, 2021 at 20:21 Rishabh Guha <rdguha@ncsu.edu> wrote: So the numbers I mentioned

Jul 14

Tushita Rohilla, Christoph Junghans7

Jun 2

Installed VOTCA-CSG using sudo apt-get votca...what next?

Thanks so much, Christoph.. Installation using Spack worked fine..thanks again.. On Tuesday, June 1,

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Installed VOTCA-CSG using sudo apt-get votca...what next?

Thanks so much, Christoph.. Installation using Spack worked fine..thanks again.. On Tuesday, June 1,

Jun 2

Arash Elahi, Christoph Junghans4

Jun 1

Installation fails, recipe for target 'all' failed

On Tue, Jun 1, 2021 at 11:10 AM Arash Elahi <aelahi4@uic.edu> wrote: > > Thank you dear

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Installation fails, recipe for target 'all' failed

On Tue, Jun 1, 2021 at 11:10 AM Arash Elahi <aelahi4@uic.edu> wrote: > > Thank you dear

Jun 1

Satyen Dhamankar, Christoph Junghans2

May 29

How to run a polymer coarse-grained simulation in VOTCA?

On Sat, May 29, 2021 at 12:56 PM Satyen Dhamankar <satyenvd@gmail.com> wrote: Hello, I am

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How to run a polymer coarse-grained simulation in VOTCA?

On Sat, May 29, 2021 at 12:56 PM Satyen Dhamankar <satyenvd@gmail.com> wrote: Hello, I am

May 29

Thibaut Wohrer, Ruben Gerritsen2

May 24

XTP orca parallel issue

Hi Thibaut, This error could be due to the wrong version of Open MPI. Orca 4.2.0 is probably linked

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XTP orca parallel issue

Hi Thibaut, This error could be due to the wrong version of Open MPI. Orca 4.2.0 is probably linked

May 24

venkat, Christoph Junghans3

Apr 30

votca installation error

Thank you sir for quick reply On Fri, Apr 30, 2021 at 7:38 PM Christoph Junghans <junghans@votca.

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votca installation error

Thank you sir for quick reply On Fri, Apr 30, 2021 at 7:38 PM Christoph Junghans <junghans@votca.

Apr 30

Thibaut Wohrer, … Jens Wehner16

Apr 28

Unable to finish XTP qm calculations tutorial

Can you try without the intel compiler and see if it works? Otherwise I do not have a good idea.

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Unable to finish XTP qm calculations tutorial

Can you try without the intel compiler and see if it works? Otherwise I do not have a good idea.

Apr 28

mengyy zhou, Christoph Junghans9

Apr 20

Error "source type value could not be interpreted as target" about graphene mapping

Hi Christoph ! I prepared new all files,and I am sorry I did not figure out the specific reason,maybe

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Error "source type value could not be interpreted as target" about graphene mapping

Hi Christoph ! I prepared new all files,and I am sorry I did not figure out the specific reason,maybe

Apr 20

Satyen Dhamankar, Christoph Junghans14

Apr 8

Energy divergence when performing coarse-grained simulation

On Thu, Apr 8, 2021 at 7:02 PM Satyen Dhamankar <satyenvd@gmail.com> wrote: > > The

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Energy divergence when performing coarse-grained simulation

On Thu, Apr 8, 2021 at 7:02 PM Satyen Dhamankar <satyenvd@gmail.com> wrote: > > The

Apr 8

Satyen Dhamankar, Christoph Junghans2

Apr 5

What is the purpose of the fmatch tags in the propane tutorial?

On Mon, Apr 5, 2021 at 12:20 AM Satyen Dhamankar <satyenvd@gmail.com> wrote: > > Hello,

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What is the purpose of the fmatch tags in the propane tutorial?

On Mon, Apr 5, 2021 at 12:20 AM Satyen Dhamankar <satyenvd@gmail.com> wrote: > > Hello,

Apr 5

Satyen Dhamankar, Christoph Junghans9

Apr 3

Propane IBI tutorial taking a long time

Christoph, Actually, once i got the <mdrun> <opts>-nt 8</opts> </mdrun> into

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Propane IBI tutorial taking a long time

Christoph, Actually, once i got the <mdrun> <opts>-nt 8</opts> </mdrun> into

Apr 3

mengyy zhou, Christoph Junghans3

Apr 2

Thanks! 在2021年4月2日星期五 UTC+8 上午10:14:18<Christoph Junghans> 写道： On Thu, Apr 1, 2021 at 7:35 PM

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Thanks! 在2021年4月2日星期五 UTC+8 上午10:14:18<Christoph Junghans> 写道： On Thu, Apr 1, 2021 at 7:35 PM

Apr 2

Satyen Dhamankar, Christoph Junghans4

Mar 31

Error while running spce/atomistic simulation

On Wed, Mar 31, 2021 at 9:14 AM Satyen Dhamankar <satyenvd@gmail.com> wrote: > > Thank

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Error while running spce/atomistic simulation

On Wed, Mar 31, 2021 at 9:14 AM Satyen Dhamankar <satyenvd@gmail.com> wrote: > > Thank

Mar 31

Satyen Dhamankar, Christoph Junghans6

Mar 29

Understanding what I am installing from VOTCA

On Sun, Mar 28, 2021 at 21:11 Satyen Dhamankar <satyenvd@gmail.com> wrote: Hi Christoph, Thank

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Understanding what I am installing from VOTCA

On Sun, Mar 28, 2021 at 21:11 Satyen Dhamankar <satyenvd@gmail.com> wrote: Hi Christoph, Thank

Mar 29

Christoph Junghans

Mar 13

Votca 2021 released

Dear all, Votca 2021 was just released. There are a lot of cool new features, a detailed list of

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Votca 2021 released

Dear all, Votca 2021 was just released. There are a lot of cool new features, a detailed list of

Mar 13

Pragati Sharma, Christoph Junghans4

Feb 26

IBI of 500-mer polymer chain

On Thu, Feb 25, 2021 at 11:17 PM Pragati Sharma <pragati2325@gmail.com> wrote: > > Thanks

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IBI of 500-mer polymer chain

On Thu, Feb 25, 2021 at 11:17 PM Pragati Sharma <pragati2325@gmail.com> wrote: > > Thanks

Feb 26

Pragati Sharma, Christoph Junghans2

Feb 10

Convergence value in the *.dist.conv file generated at every step

On Wed, Feb 10, 2021 at 5:35 AM Pragati Sharma <pragati2325@gmail.com> wrote: > > Hi all,

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Convergence value in the *.dist.conv file generated at every step

On Wed, Feb 10, 2021 at 5:35 AM Pragati Sharma <pragati2325@gmail.com> wrote: > > Hi all,

Feb 10

Pragati Sharma, Christoph Junghans4

Feb 4

IBI of periodic molecules

On Thu, Feb 4, 2021 at 4:01 AM Pragati Sharma <pragati2325@gmail.com> wrote: > > Hi

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IBI of periodic molecules

On Thu, Feb 4, 2021 at 4:01 AM Pragati Sharma <pragati2325@gmail.com> wrote: > > Hi

Feb 4

Pragati Sharma, Christoph Junghans2

Jan 21

Names of molecules to put in xml file during IBI

On Wed, Jan 20, 2021 at 11:40 PM Pragati Sharma <pragati2325@gmail.com> wrote: > > Dear

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Names of molecules to put in xml file during IBI

On Wed, Jan 20, 2021 at 11:40 PM Pragati Sharma <pragati2325@gmail.com> wrote: > > Dear

Jan 21

Christoph Junghans

Jan 12

Votca 1.6.4 released

Dear all, Votca 1.6.4 was just released. A detailed list of changes can be found here: https://github

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Votca 1.6.4 released

Dear all, Votca 1.6.4 was just released. A detailed list of changes can be found here: https://github

Jan 12

nancyfor, Christoph Junghans13

Jan 9

csg_boltzmann list does not list all available interactions

This bug is now fixed in the stable branch, we will make another 1.6 release soon that includes the

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csg_boltzmann list does not list all available interactions

This bug is now fixed in the stable branch, we will make another 1.6 release soon that includes the

Jan 9

mengyy zhou, Christoph Junghans4

12/29/20

IBI non_bonded interaction convergence

I will try again according to your suggestion, thank you very much for your reply ！在2020年12月29日星期二

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IBI non_bonded interaction convergence

I will try again according to your suggestion, thank you very much for your reply ！在2020年12月29日星期二

12/29/20

nancyfor, Christoph Junghans19

12/21/20

building votca tools on supercomputer

On Mon, Dec 21, 2020 at 10:05 AM nancyfor <nancyfor@gmail.com> wrote: > > > On Monday,

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building votca tools on supercomputer

On Mon, Dec 21, 2020 at 10:05 AM nancyfor <nancyfor@gmail.com> wrote: > > > On Monday,

12/21/20

Christoph Junghans

12/9/20

Votca 1.6.3 released

Dear all, Votca 1.6.3 was just released. A detailed list of changes can be found here: https://github

unread,

Votca 1.6.3 released

Dear all, Votca 1.6.3 was just released. A detailed list of changes can be found here: https://github

12/9/20

Pragati Sharma, Christoph Junghans2

12/4/20

coarse grain density not match with all-atom

On Fri, Dec 4, 2020 at 8:50 AM Pragati Sharma <pragati2325@gmail.com> wrote: > > Dear all

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coarse grain density not match with all-atom

On Fri, Dec 4, 2020 at 8:50 AM Pragati Sharma <pragati2325@gmail.com> wrote: > > Dear all

12/4/20

Gaoge Zhao, Christoph Junghans2

11/22/20

how to use lammps file to do bond IBI

On Thu, Nov 19, 2020 at 9:17 PM Gaoge Zhao <292574whut@gmail.com> wrote: > > Hello

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how to use lammps file to do bond IBI

On Thu, Nov 19, 2020 at 9:17 PM Gaoge Zhao <292574whut@gmail.com> wrote: > > Hello

11/22/20

sandipan c, Christoph Junghans8

11/19/20

Error: spce - ibi_lammps example

On Thu, Nov 19, 2020 at 9:15 AM sandipan c <sandi.chattaraj@gmail.com> wrote: > > Thank

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Error: spce - ibi_lammps example

On Thu, Nov 19, 2020 at 9:15 AM sandipan c <sandi.chattaraj@gmail.com> wrote: > > Thank

11/19/20

sandipan c, … Christoph Junghans20

10/24/20

Votca install: Could NOT find MKL

Sure. I will do that. On Sat, Oct 24, 2020 at 9:55 PM Christoph Junghans <junghans@votca.org>

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Votca install: Could NOT find MKL

Sure. I will do that. On Sat, Oct 24, 2020 at 9:55 PM Christoph Junghans <junghans@votca.org>

10/24/20

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