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votca

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avinesh ojha, Christoph Junghans12

May 21

run_gromacs.sh: grompp binary 'grompp' not found

Christoph Junghans Web: http://www.compphys.de On Wed, May 21, 2025 at 03:36 avinesh ojha <ojha.

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run_gromacs.sh: grompp binary 'grompp' not found

Christoph Junghans Web: http://www.compphys.de On Wed, May 21, 2025 at 03:36 avinesh ojha <ojha.

May 21

Xixian, Jens Wehner2

Mar 25

VOTCA xtp_map "atom entry is not well formatted"

Hello, it is a long time that I used votca, but from what I can gather the problem is your naming of

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VOTCA xtp_map "atom entry is not well formatted"

Hello, it is a long time that I used votca, but from what I can gather the problem is your naming of

Mar 25

HET PATEL, … Akash Banerjee6

Feb 6

Force Matching Resulting Plots

Hi Het, I basically did a brute force parameter screening: start * grid * frames. You can check out

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Force Matching Resulting Plots

Hi Het, I basically did a brute force parameter screening: start * grid * frames. You can check out

Feb 6

ARTHUR LIN, Christoph Junghans5

Jan 26

Issues running csg_inverse in the tutorials.

Thanks, Christoph! I will raise these issues. On Saturday, January 25, 2025 at 6:11:16 PM UTC-6

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Issues running csg_inverse in the tutorials.

Thanks, Christoph! I will raise these issues. On Saturday, January 25, 2025 at 6:11:16 PM UTC-6

Jan 26

Pratyasha Bhardwaj, Christoph Junghans2

Jan 8

VOTCA running error

On Tue, Jan 7, 2025 at 10:47 PM Pratyasha Bhardwaj <pratya...@gmail.com> wrote: > >

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VOTCA running error

On Tue, Jan 7, 2025 at 10:47 PM Pratyasha Bhardwaj <pratya...@gmail.com> wrote: > >

Jan 8

Pratyasha Bhardwaj, Christoph Junghans2

12/31/24

Error while calculating csg_stat

On Mon, Dec 30, 2024, 22:03 Pratyasha Bhardwaj <pratya...@gmail.com> wrote: Dear all, I am

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Error while calculating csg_stat

On Mon, Dec 30, 2024, 22:03 Pratyasha Bhardwaj <pratya...@gmail.com> wrote: Dear all, I am

12/31/24

Pratyasha Bhardwaj, Christoph Junghans9

12/14/24

Tabulated Potential in LAMMPS

On Sat, Dec 14, 2024 at 7:37 AM Pratyasha Bhardwaj <pratya...@gmail.com> wrote: > >

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Tabulated Potential in LAMMPS

On Sat, Dec 14, 2024 at 7:37 AM Pratyasha Bhardwaj <pratya...@gmail.com> wrote: > >

12/14/24

Najib Al-Shaibani, Christoph Junghans2

11/21/24

Initila CG force field

On Wed, Nov 20, 2024 at 4:33 PM Najib Al-Shaibani <nagee...@gmail.com> wrote: > > Hi

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Initila CG force field

On Wed, Nov 20, 2024 at 4:33 PM Najib Al-Shaibani <nagee...@gmail.com> wrote: > > Hi

11/21/24

Christoph Junghans

9/29/24

Votca 2024.2 released

Dear all, Votca 2024.2 was just released. A detailed list of changes can be found here: https://

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Votca 2024.2 released

Dear all, Votca 2024.2 was just released. A detailed list of changes can be found here: https://

9/29/24

Christoph Junghans

7/24/24

Votca 2024.1 released

Dear all, Votca 2024.1 was just released. A detailed list of changes can be found here: https://

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Votca 2024.1 released

Dear all, Votca 2024.1 was just released. A detailed list of changes can be found here: https://

7/24/24

dd ding, Christoph Junghans2

7/8/24

Improving the computational efficiency of votca for relative entropy minimization

On Sun, Jul 7, 2024, 09:44 dd ding <winter...@gmail.com> wrote: Hello developers，I want to

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Improving the computational efficiency of votca for relative entropy minimization

On Sun, Jul 7, 2024, 09:44 dd ding <winter...@gmail.com> wrote: Hello developers，I want to

7/8/24

SAYAN DUTTA, Christoph Junghans12

4/23/24

Relative entropy error in votca

On Tue, Apr 23, 2024 at 3:22 PM SAYAN DUTTA <sayan0...@gmail.com> wrote: > > Here

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Relative entropy error in votca

On Tue, Apr 23, 2024 at 3:22 PM SAYAN DUTTA <sayan0...@gmail.com> wrote: > > Here

4/23/24

Satyen Dhamankar, … jianxin he8

4/5/24

Using LAMMPS with VOTCA

Got it! Thank you so much! Best, J 在2024年4月4日星期四 UTC-5 08:53:28<Christoph Junghans> 写道： On Wed,

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Using LAMMPS with VOTCA

Got it! Thank you so much! Best, J 在2024年4月4日星期四 UTC-5 08:53:28<Christoph Junghans> 写道： On Wed,

4/5/24

Pratyasha Bhardwaj, Christoph Junghans4

3/31/24

segmentation error in csg_stat

I don't think the min and max matter much at this stage, you will just get a lot of zeros in the

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segmentation error in csg_stat

I don't think the min and max matter much at this stage, you will just get a lot of zeros in the

3/31/24

Lucia Hsu, Christoph Junghans2

3/18/24

Mismatch between target bonded interaction and IBI result

On Mon, Mar 18, 2024 at 5:18 AM Lucia Hsu <wqxu...@gmail.com> wrote: Dear all, I hope this

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Mismatch between target bonded interaction and IBI result

On Mon, Mar 18, 2024 at 5:18 AM Lucia Hsu <wqxu...@gmail.com> wrote: Dear all, I hope this

3/18/24

Pratyasha Bhardwaj, Christoph Junghans9

3/14/24

Mapping Block-copolymer

Dear Christoph, Thank you for pointing it out. I have for now modified my molecule names as

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Mapping Block-copolymer

Dear Christoph, Thank you for pointing it out. I have for now modified my molecule names as

3/14/24

Sikandar Mashayak, … Christoph Junghans6

3/12/24

averaging from awk failed

On Tue, Mar 12, 2024 at 8:00 AM dd ding <winter...@gmail.com> wrote: hi Christoph I had the

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averaging from awk failed

On Tue, Mar 12, 2024 at 8:00 AM dd ding <winter...@gmail.com> wrote: hi Christoph I had the

3/12/24

Joerg-Ruediger Hill, Christoph Junghans6

3/1/24

Distributions with Iterative Boltzmann Inversion and LAMMPS

On Fri, Mar 1, 2024 at 09:14 'Joerg-Ruediger Hill' via votca <vo...@googlegroups.com>

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Distributions with Iterative Boltzmann Inversion and LAMMPS

On Fri, Mar 1, 2024 at 09:14 'Joerg-Ruediger Hill' via votca <vo...@googlegroups.com>

3/1/24

Roozbeh R, Christoph Junghans8

2/25/24

CG mapping of molecule with symmetrical topology

On Sun, Feb 25, 2024, 21:14 Roozbeh R <rooz...@gmail.com> wrote: Hi, I have also a question

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CG mapping of molecule with symmetrical topology

On Sun, Feb 25, 2024, 21:14 Roozbeh R <rooz...@gmail.com> wrote: Hi, I have also a question

2/25/24

YUVRAJ SINGH, Christoph Junghans2

2/18/24

Regarding using PMF as effective potential.

On Sun, Feb 18, 2024 at 10:42 AM 'YUVRAJ SINGH' via votca <vo...@googlegroups.com>

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Regarding using PMF as effective potential.

On Sun, Feb 18, 2024 at 10:42 AM 'YUVRAJ SINGH' via votca <vo...@googlegroups.com>

2/18/24

Roozbeh R, Christoph Junghans9

2/16/24

problem in building VOTCA

Dear Christoph, after recompiling fftw with --enabled-shared flag , finally i could compile and run

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problem in building VOTCA

Dear Christoph, after recompiling fftw with --enabled-shared flag , finally i could compile and run

2/16/24

dd ding, Christoph Junghans5

1/27/24

How to use steepest decent in re minimization?

Thanks anyway. I appreciate your support. 在2024年1月27日星期六 UTC+8 23:21:51<Christoph Junghans> 写道：

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How to use steepest decent in re minimization?

Thanks anyway. I appreciate your support. 在2024年1月27日星期六 UTC+8 23:21:51<Christoph Junghans> 写道：

1/27/24

Christoph Junghans

1/22/24

Votca 2024 released

Dear all, Votca 2024 was just released. As the 2023 release was so late, this release only has very

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Votca 2024 released

Dear all, Votca 2024 was just released. As the 2023 release was so late, this release only has very

1/22/24

shu zong, Christoph Junghans10

12/1/23

Topology does not have beads of type "A"

On Fri, Dec 1, 2023 at 7:59 AM shu zong <qingc...@gmail.com> wrote: I re-downloaded the 2019

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Topology does not have beads of type "A"

On Fri, Dec 1, 2023 at 7:59 AM shu zong <qingc...@gmail.com> wrote: I re-downloaded the 2019

12/1/23

Christoph Junghans

11/16/23

Votca 2023 released

Dear all, Better late than never: Votca 2023 was just released. The release is packed with new

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Votca 2023 released

Dear all, Better late than never: Votca 2023 was just released. The release is packed with new

11/16/23

shu zong, Christoph Junghans2

11/16/23

WARNING: cannot create topology for topology withmultiple molecules, using only first molecule

On Thu, Nov 16, 2023 at 4:14 AM shu zong <qingc...@gmail.com> wrote: Dear teacher, hello. I

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WARNING: cannot create topology for topology withmultiple molecules, using only first molecule

On Thu, Nov 16, 2023 at 4:14 AM shu zong <qingc...@gmail.com> wrote: Dear teacher, hello. I

11/16/23

shu zong, Christoph Junghans2

11/8/23

On Wed, Nov 8, 2023 at 1:40 AM shu zong <qingc...@gmail.com> wrote: Hello teacher, I just

unread,

On Wed, Nov 8, 2023 at 1:40 AM shu zong <qingc...@gmail.com> wrote: Hello teacher, I just

11/8/23

shu zong, Christoph Junghans4

11/2/23

reading tpx file (topol.tpr) version 122 with version 119 program

On Thu, Nov 2, 2023 at 5:43 AM shu zong <qingc...@gmail.com> wrote: Thank you very much for

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reading tpx file (topol.tpr) version 122 with version 119 program

On Thu, Nov 2, 2023 at 5:43 AM shu zong <qingc...@gmail.com> wrote: Thank you very much for

11/2/23

Cecília Álvares

10/13/23

Specifying coefficients d_Ii in force-matching

Hello, A quick question about force-matching: I know (from reading VOTCA's official publication)

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Specifying coefficients d_Ii in force-matching

Hello, A quick question about force-matching: I know (from reading VOTCA's official publication)

10/13/23

Saeed Norouzi, Christoph Junghans4

9/28/23

mapping two different molecules for ibi

On Wed, Sep 27, 2023 at 6:55 AM Saeed Norouzi <norou...@gmail.com> wrote: > > Dear

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mapping two different molecules for ibi

On Wed, Sep 27, 2023 at 6:55 AM Saeed Norouzi <norou...@gmail.com> wrote: > > Dear

9/28/23

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