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votca-ctp

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Daniele Fazzi, Christoph Junghans5

4/17/24

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

4/17/24

3/22/24

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,

3/22/24

kalla...@gmail.com, Denis Andrienko3

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 Andrienko5

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

Hi Officials I ma new user of VOTCA, and İ am trying to calculate mobility. However, I have a few

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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 Andrienko3

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

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 Andrienko3

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 Junghans6

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 Andrienko7

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 Andrienko3

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 Andrienko2

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 Andrienko6

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 Andrienko6

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 Andrienko9

2/5/19

Hello Denis, So far I did not figure out how to include your suggestions. Do you have an example,

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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 Andrienko4

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 Andrienko5

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 Andrienko5

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 Heiber3

1/16/19

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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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

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