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SAYAN DUTTA
,
Christoph Junghans
12
4月23日
Relative entropy error in votca
On Tue, Apr 23, 2024 at 3:22 PM SAYAN DUTTA <sayan0...@gmail.com> wrote: > > Here
未读,
Relative entropy error in votca
On Tue, Apr 23, 2024 at 3:22 PM SAYAN DUTTA <sayan0...@gmail.com> wrote: > > Here
4月23日
Satyen Dhamankar
, …
jianxin he
8
4月5日
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,
未读,
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月5日
Pratyasha Bhardwaj
,
Christoph Junghans
4
3月31日
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
未读,
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月31日
Lucia Hsu
,
Christoph Junghans
2
3月18日
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
未读,
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月18日
Pratyasha Bhardwaj
,
Christoph Junghans
9
3月14日
Mapping Block-copolymer
Dear Christoph, Thank you for pointing it out. I have for now modified my molecule names as
未读,
Mapping Block-copolymer
Dear Christoph, Thank you for pointing it out. I have for now modified my molecule names as
3月14日
Sikandar Mashayak
, …
Christoph Junghans
6
3月12日
averaging from awk failed
On Tue, Mar 12, 2024 at 8:00 AM dd ding <winter...@gmail.com> wrote: hi Christoph I had the
未读,
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月12日
Joerg-Ruediger Hill
,
Christoph Junghans
6
3月1日
Distributions with Iterative Boltzmann Inversion and LAMMPS
On Fri, Mar 1, 2024 at 09:14 'Joerg-Ruediger Hill' via votca <vo...@googlegroups.com>
未读,
Distributions with Iterative Boltzmann Inversion and LAMMPS
On Fri, Mar 1, 2024 at 09:14 'Joerg-Ruediger Hill' via votca <vo...@googlegroups.com>
3月1日
Roozbeh R
,
Christoph Junghans
8
2月25日
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
未读,
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月25日
YUVRAJ SINGH
,
Christoph Junghans
2
2月18日
Regarding using PMF as effective potential.
On Sun, Feb 18, 2024 at 10:42 AM 'YUVRAJ SINGH' via votca <vo...@googlegroups.com>
未读,
Regarding using PMF as effective potential.
On Sun, Feb 18, 2024 at 10:42 AM 'YUVRAJ SINGH' via votca <vo...@googlegroups.com>
2月18日
Roozbeh R
,
Christoph Junghans
9
2月16日
problem in building VOTCA
Dear Christoph, after recompiling fftw with --enabled-shared flag , finally i could compile and run
未读,
problem in building VOTCA
Dear Christoph, after recompiling fftw with --enabled-shared flag , finally i could compile and run
2月16日
dd ding
,
Christoph Junghans
5
1月27日
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:
未读,
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月27日
Christoph Junghans
1月22日
Votca 2024 released
Dear all, Votca 2024 was just released. As the 2023 release was so late, this release only has very
未读,
Votca 2024 released
Dear all, Votca 2024 was just released. As the 2023 release was so late, this release only has very
1月22日
shu zong
,
Christoph Junghans
10
2023/12/1
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
未读,
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
2023/12/1
Christoph Junghans
2023/11/16
Votca 2023 released
Dear all, Better late than never: Votca 2023 was just released. The release is packed with new
未读,
Votca 2023 released
Dear all, Better late than never: Votca 2023 was just released. The release is packed with new
2023/11/16
shu zong
,
Christoph Junghans
2
2023/11/16
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
未读,
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
2023/11/16
shu zong
,
Christoph Junghans
2
2023/11/8
Ask questions
On Wed, Nov 8, 2023 at 1:40 AM shu zong <qingc...@gmail.com> wrote: Hello teacher, I just
未读,
Ask questions
On Wed, Nov 8, 2023 at 1:40 AM shu zong <qingc...@gmail.com> wrote: Hello teacher, I just
2023/11/8
shu zong
,
Christoph Junghans
4
2023/11/2
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
未读,
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
2023/11/2
Cecília Álvares
2023/10/13
Specifying coefficients d_Ii in force-matching
Hello, A quick question about force-matching: I know (from reading VOTCA's official publication)
未读,
Specifying coefficients d_Ii in force-matching
Hello, A quick question about force-matching: I know (from reading VOTCA's official publication)
2023/10/13
Saeed Norouzi
,
Christoph Junghans
4
2023/9/28
mapping two different molecules for ibi
On Wed, Sep 27, 2023 at 6:55 AM Saeed Norouzi <norou...@gmail.com> wrote: > > Dear
未读,
mapping two different molecules for ibi
On Wed, Sep 27, 2023 at 6:55 AM Saeed Norouzi <norou...@gmail.com> wrote: > > Dear
2023/9/28
Christoph Junghans
,
Ran Zhao
2
2023/9/11
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
未读,
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
2023/9/11
Ran Zhao
2023/9/11
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
未读,
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
2023/9/11
Ran Zhao
,
Christoph Junghans
4
2023/9/6
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
未读,
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
2023/9/6
Saeed Norouzi
, …
Cecília Álvares
9
2023/8/18
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
未读,
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
2023/8/18
Victor Zh
2023/8/14
Problem with file state.hdf5
Dear Christoph, I met a trouble these days. We tried to run the xtp_parallel command on our cluster
未读,
Problem with file state.hdf5
Dear Christoph, I met a trouble these days. We tried to run the xtp_parallel command on our cluster
2023/8/14
Saeed Norouzi
,
Christoph Junghans
10
2023/8/10
Problem with extrapolation for bonds
On Thu, Aug 10, 2023 at 8:21 AM Saeed Norouzi <norou...@gmail.com> wrote: Dear Christoph, I
未读,
Problem with extrapolation for bonds
On Thu, Aug 10, 2023 at 8:21 AM Saeed Norouzi <norou...@gmail.com> wrote: Dear Christoph, I
2023/8/10
Cecília Álvares
,
Christoph Junghans
5
2023/8/9
"Partial potential fitting" with force matching
Yeah, I will check! Thanks :) Em quarta-feira, 9 de agosto de 2023 às 20:37:57 UTC+2, Christoph
未读,
"Partial potential fitting" with force matching
Yeah, I will check! Thanks :) Em quarta-feira, 9 de agosto de 2023 às 20:37:57 UTC+2, Christoph
2023/8/9
Cecília Álvares
,
Christoph Junghans
7
2023/7/28
VOTCA interpretation units dump file
thanks! ^^ Em sexta-feira, 28 de julho de 2023 às 13:40:22 UTC+2, Christoph Junghans escreveu: On Fri
未读,
VOTCA interpretation units dump file
thanks! ^^ Em sexta-feira, 28 de julho de 2023 às 13:40:22 UTC+2, Christoph Junghans escreveu: On Fri
2023/7/28
Sanjeet Singh
,
Christoph Junghans
5
2023/7/6
RDF peak for non-bonded interaction not converging
On Thu, Jul 6, 2023 at 10:51 AM Sanjeet Singh <sanje...@gmail.com> wrote: > > Hello
未读,
RDF peak for non-bonded interaction not converging
On Thu, Jul 6, 2023 at 10:51 AM Sanjeet Singh <sanje...@gmail.com> wrote: > > Hello
2023/7/6
Philipp Rosenauer
,
Christoph Junghans
2
2023/7/5
csg_dump creates different results for LAMMPS and GROMACS
On Wed, Jul 5, 2023 at 6:47 AM Philipp Rosenauer <itzme...@gmail.com> wrote: > > Hello
未读,
csg_dump creates different results for LAMMPS and GROMACS
On Wed, Jul 5, 2023 at 6:47 AM Philipp Rosenauer <itzme...@gmail.com> wrote: > > Hello
2023/7/5
Kankana Bhattacharjee
,
Christoph Junghans
96
2023/6/30
Regarding-Getting-itp-files:
Ok. Thanks Christoph. On Fri, Jun 30, 2023 at 5:43 PM Christoph Junghans <jung...@votca.org>
未读,
Regarding-Getting-itp-files:
Ok. Thanks Christoph. On Fri, Jun 30, 2023 at 5:43 PM Christoph Junghans <jung...@votca.org>
2023/6/30