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avinesh ojha
,
Christoph Junghans
12
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 Wehner
2
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 Banerjee
6
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 Junghans
5
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 Junghans
2
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 Junghans
2
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 Junghans
9
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 Junghans
2
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 Junghans
2
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 Junghans
12
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 he
8
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 Junghans
4
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 Junghans
2
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 Junghans
9
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 Junghans
6
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 Junghans
6
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 Junghans
8
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 Junghans
2
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 Junghans
9
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 Junghans
5
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 Junghans
10
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 Junghans
2
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 Junghans
2
11/8/23
Ask questions
On Wed, Nov 8, 2023 at 1:40 AM shu zong <qingc...@gmail.com> wrote: Hello teacher, I just
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Ask questions
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 Junghans
4
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 Junghans
4
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