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Pratyasha Bhardwaj
,
Christoph Junghans
5
11:59 AM
Tabulated Potential in LAMMPS
On Sun, Dec 8, 2024 at 8:57 AM Pratyasha Bhardwaj <pratya...@gmail.com> wrote: > > Ok
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Tabulated Potential in LAMMPS
On Sun, Dec 8, 2024 at 8:57 AM Pratyasha Bhardwaj <pratya...@gmail.com> wrote: > > Ok
11:59 AM
Najib Al-Shaibani
,
Christoph Junghans
2
Nov 21
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
Nov 21
Christoph Junghans
Sep 29
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://
Sep 29
Christoph Junghans
Jul 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://
Jul 24
dd ding
,
Christoph Junghans
2
Jul 8
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
Jul 8
SAYAN DUTTA
,
Christoph Junghans
12
Apr 23
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
Apr 23
Satyen Dhamankar
, …
jianxin he
8
Apr 5
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,
Apr 5
Pratyasha Bhardwaj
,
Christoph Junghans
4
Mar 31
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
Mar 31
Lucia Hsu
,
Christoph Junghans
2
Mar 18
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
Mar 18
Pratyasha Bhardwaj
,
Christoph Junghans
9
Mar 14
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
Mar 14
Sikandar Mashayak
, …
Christoph Junghans
6
Mar 12
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
Mar 12
Joerg-Ruediger Hill
,
Christoph Junghans
6
Mar 1
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>
Mar 1
Roozbeh R
,
Christoph Junghans
8
Feb 25
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
Feb 25
YUVRAJ SINGH
,
Christoph Junghans
2
Feb 18
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>
Feb 18
Roozbeh R
,
Christoph Junghans
9
Feb 16
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
Feb 16
dd ding
,
Christoph Junghans
5
Jan 27
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：
Jan 27
Christoph Junghans
Jan 22
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
Jan 22
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)
unread,
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
Christoph Junghans
,
Ran Zhao
2
9/11/23
Re: [votca] Topology does not have beads of type, which was specified in type1 of interaction "*-*"
Hello, Christoph: Thank you for your enthusiastic help. I will try this out. Additionally, due to
unread,
Re: [votca] Topology does not have beads of type, which was specified in type1 of interaction "*-*"
Hello, Christoph: Thank you for your enthusiastic help. I will try this out. Additionally, due to
9/11/23
Ran Zhao
9/11/23
Topology does not have beads of type, which was specified in type1 of interaction "*-*"
Dear all: I am currently using VOTCA to do an IBI process for a single polymer based on a dataset
unread,
Topology does not have beads of type, which was specified in type1 of interaction "*-*"
Dear all: I am currently using VOTCA to do an IBI process for a single polymer based on a dataset
9/11/23
Ran Zhao
,
Christoph Junghans
4
9/6/23
When doing an IbI process conbining with LAMMPS, can I use LJ units in lammps?
I'm sorry that my expression was not accurate. The first sentence I said did not appear in the
unread,
When doing an IbI process conbining with LAMMPS, can I use LJ units in lammps?
I'm sorry that my expression was not accurate. The first sentence I said did not appear in the
9/6/23
Saeed Norouzi
, …
Cecília Álvares
9
8/18/23
units in votca
Integral for the red one is 10 and for the black one 1. So if I convert unit from nm to A, I need to
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units in votca
Integral for the red one is 10 and for the black one 1. So if I convert unit from nm to A, I need to
8/18/23
Victor Zh
8/14/23
Problem with file state.hdf5
Dear Christoph, I met a trouble these days. We tried to run the xtp_parallel command on our cluster
unread,
Problem with file state.hdf5
Dear Christoph, I met a trouble these days. We tried to run the xtp_parallel command on our cluster
8/14/23
Saeed Norouzi
,
Christoph Junghans
10
8/10/23
Problem with extrapolation for bonds
On Thu, Aug 10, 2023 at 8:21 AM Saeed Norouzi <norou...@gmail.com> wrote: Dear Christoph, I
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Problem with extrapolation for bonds
On Thu, Aug 10, 2023 at 8:21 AM Saeed Norouzi <norou...@gmail.com> wrote: Dear Christoph, I
8/10/23
