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Daniele Fazzi
,
Christoph Junghans
5
Apr 17
install votca-ctp / GROMACS_2023
Dear Christoph, thank you very much for your suggestion and sorry for my late reply. The link you
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install votca-ctp / GROMACS_2023
Dear Christoph, thank you very much for your suggestion and sorry for my late reply. The link you
Apr 17
Sanyam
Mar 22
pdb map (md and qm structure not overlapping)
Dear everyone, I am getting the problem in pdb mapping. My MD and QM structures are not overlapping,
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pdb map (md and qm structure not overlapping)
Dear everyone, I am getting the problem in pdb mapping. My MD and QM structures are not overlapping,
Mar 22
kalla...@gmail.com
,
Denis Andrienko
3
9/16/21
error generating neighborlist(files)
ctp_map gives: Reading file state2.sql: Found 0 frames stored in database. WARNING: Atom 01C in mol.
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error generating neighborlist(files)
ctp_map gives: Reading file state2.sql: Found 0 frames stored in database. WARNING: Atom 01C in mol.
9/16/21
kalla...@gmail.com
9/15/21
error generating neighborlist
Hi I am unable to produce neighborlist after mapping. file I used are attached. I also tried input
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error generating neighborlist
Hi I am unable to produce neighborlist after mapping. file I used are attached. I also tried input
9/15/21
paulalex...@gmail.com
,
Denis Andrienko
5
2/18/21
Query Regarding Error Message in Pewald3D Calculator
Hi Paul, Overlap of sidechains is a nnown issue ;) Every CH3 or CH2 group has to be a bead, this
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Query Regarding Error Message in Pewald3D Calculator
Hi Paul, Overlap of sidechains is a nnown issue ;) Every CH3 or CH2 group has to be a bead, this
2/18/21
Christoph Junghans
1/12/21
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
1/12/21
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
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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
Cihat Güleryüz
10/1/20
VOTCA-CTP
Hi Officials I ma new user of VOTCA, and İ am trying to calculate mobility. However, I have a few
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VOTCA-CTP
Hi Officials I ma new user of VOTCA, and İ am trying to calculate mobility. However, I have a few
10/1/20
Paul Hume
,
Denis Andrienko
3
8/24/20
Tips fo pewald3D calculation based on crystal structure
Hi Everyone We resolved this via email, but I'll post the solution in case it's helpful to
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Tips fo pewald3D calculation based on crystal structure
Hi Everyone We resolved this via email, but I'll post the solution in case it's helpful to
8/24/20
Christoph Junghans
8/22/20
Votca 1.6.2 released
Dear all, Votca 1.6.2 was just released. A detailed list of changes can be found here: https://github
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Votca 1.6.2 released
Dear all, Votca 1.6.2 was just released. A detailed list of changes can be found here: https://github
8/22/20
Christoph Junghans
6/21/20
Votca 1.6.1 released
Dear all, Votca 1.6.1 was released. A detailed list of changes can be found here: https://github.com/
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Votca 1.6.1 released
Dear all, Votca 1.6.1 was released. A detailed list of changes can be found here: https://github.com/
6/21/20
王建安
2
4/29/20
segment question
I was going to do charge transport, but the file of .gro or .pdb encountered an error and could not
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segment question
I was going to do charge transport, but the file of .gro or .pdb encountered an error and could not
4/29/20
王建安
,
Denis Andrienko
3
4/27/20
ERROR: Could not allocate MD atoms to QM atoms or weights in fragment T5H1 in segment T5H1 in molecule T5H1 due to inconsistent number of columns (MD: 93, QM: 93) Weights: 0).
Thank you very much! I have understood and figured out these problems. Best wishes! 在 2020年4月14日星期二
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ERROR: Could not allocate MD atoms to QM atoms or weights in fragment T5H1 in segment T5H1 in molecule T5H1 due to inconsistent number of columns (MD: 93, QM: 93) Weights: 0).
Thank you very much! I have understood and figured out these problems. Best wishes! 在 2020年4月14日星期二
4/27/20
Denis Andrienko
4/21/20
error: conversion from ‘const char [1]’ to non-scalar type ‘std::string {aka std::basic_string<char>}’ requested
This is a bug. It has been fixed in this repository: https://gitlab.mpcdf.mpg.de/votca/votca >>
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error: conversion from ‘const char [1]’ to non-scalar type ‘std::string {aka std::basic_string<char>}’ requested
This is a bug. It has been fixed in this repository: https://gitlab.mpcdf.mpg.de/votca/votca >>
4/21/20
Christoph Junghans
4/18/20
Votca 1.6 released
Dear all, Votca 1.6 was released under the name 'SuperPelagia'. Many changes happened since
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Votca 1.6 released
Dear all, Votca 1.6 was released under the name 'SuperPelagia'. Many changes happened since
4/18/20
Denis Andrienko
4/16/20
The error_property not found: package
Hi, It looks like your xml file is a bit outdated. Here is an example of options.xml: <options>
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The error_property not found: package
Hi, It looks like your xml file is a bit outdated. Here is an example of options.xml: <options>
4/16/20
Tobias Koch
, …
Christoph Junghans
6
2/10/20
kmc mobility and external field
Ok, we have tried to include our proposal. Best wishes Jim and Tobias Am Donnerstag, 6. Februar 2020
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kmc mobility and external field
Ok, we have tried to include our proposal. Best wishes Jim and Tobias Am Donnerstag, 6. Februar 2020
2/10/20
Ilhan Yavuz
,
Denis Andrienko
7
12/29/19
external field contribution to site-energies.
Hi Denis, After your point I purposely modified the rate definition in kmcmultiple.cc and recompiled
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external field contribution to site-energies.
Hi Denis, After your point I purposely modified the rate definition in kmcmultiple.cc and recompiled
12/29/19
Christoph Junghans
11/20/19
Votca 1.5.1 released
Dear all, Votca 1.5.1 was released. This will most likely be the last release of the Votca 1.5 series
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Votca 1.5.1 released
Dear all, Votca 1.5.1 was released. This will most likely be the last release of the Votca 1.5 series
11/20/19
zhuhong李
,
Denis Andrienko
3
5/15/19
choose a certain site as site injection in KMC
I use the kmcmultiple. On Wednesday, May 15, 2019 at 3:17:12 PM UTC+8, Denis Andrienko wrote: What
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choose a certain site as site injection in KMC
I use the kmcmultiple. On Wednesday, May 15, 2019 at 3:17:12 PM UTC+8, Denis Andrienko wrote: What
5/15/19
Alexey Odinokov
,
Denis Andrienko
2
5/9/19
Semiempirical ecouplings without ZINDO
Dear Alexey, I would advise dimer calculations and projection. Have a look at the "coupling
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Semiempirical ecouplings without ZINDO
Dear Alexey, I would advise dimer calculations and projection. Have a look at the "coupling
5/9/19
Conrard Giresse TETSASSI FEUGMO
3/28/19
install votca on mac os
Hi everyone, I am a new votca user and I have a mac os ( running om Mojave). I try to install votca
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install votca on mac os
Hi everyone, I am a new votca user and I have a mac os ( running om Mojave). I try to install votca
3/28/19
Michele Turelli
,
Denis Andrienko
6
3/20/19
Qchem input files from edft and idft
sorry, the link was wrong: http://www.mpip-mainz.mpg.de/~andrienk/hub/coupling_test.tar.gz On Wed,
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Qchem input files from edft and idft
sorry, the link was wrong: http://www.mpip-mainz.mpg.de/~andrienk/hub/coupling_test.tar.gz On Wed,
3/20/19
Michael
, …
Denis Andrienko
6
3/2/19
VOTCA use with Turbomole singlepoints
Hi Denis, that sounds great! Currently I am using Turbomole version 7.2. Thank you for your help!
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VOTCA use with Turbomole singlepoints
Hi Denis, that sounds great! Currently I am using Turbomole version 7.2. Thank you for your help!
3/2/19
tobiaskoc...@gmail.com
, …
Denis Andrienko
9
2/5/19
pewald3D
Hello Denis, So far I did not figure out how to include your suggestions. Do you have an example,
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pewald3D
Hello Denis, So far I did not figure out how to include your suggestions. Do you have an example,
2/5/19
Christoph Junghans
1/31/19
Votca 1.5 released
Dear all, Votca 1.5 was released under the name 'SuperVictor' (after one of the original core
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Votca 1.5 released
Dear all, Votca 1.5 was released under the name 'SuperVictor' (after one of the original core
1/31/19
林昆翰
,
Denis Andrienko
4
1/27/19
How to compute the site energy based on 2D slab geometry?
Hi, I have updated the manual (see also https://groups.google.com/d/msg/votca-ctp/Nm9Ebzdsnqk/
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How to compute the site energy based on 2D slab geometry?
Hi, I have updated the manual (see also https://groups.google.com/d/msg/votca-ctp/Nm9Ebzdsnqk/
1/27/19
Michele Turelli
,
Denis Andrienko
5
1/25/19
Error with ctp_map "WARNING: No Mapping instructions found for atom [...]"
In fact, you could use pdb2map next time you want to prepare system.xml. For your system ctp_tools -e
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Error with ctp_map "WARNING: No Mapping instructions found for atom [...]"
In fact, you could use pdb2map next time you want to prepare system.xml. For your system ctp_tools -e
1/25/19
niladr...@gmail.com
,
Denis Andrienko
5
1/25/19
Error on open xml file: options.xml: iostream error
Hi Niladri, Can you post the commands you are running and the output on the screen? Thanks, Denis
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Error on open xml file: options.xml: iostream error
Hi Niladri, Can you post the commands you are running and the output on the screen? Thanks, Denis
1/25/19
tobiaskoc...@gmail.com
, …
Mike Heiber
3
1/16/19
KMC
Hi Tobias, I hope you are able to get things working with VOTCA, but in case you are unable to, I am
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KMC
Hi Tobias, I hope you are able to get things working with VOTCA, but in case you are unable to, I am
1/16/19