Difference between revisions of "Bio-systems and Ionic liquids"

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Group leader: [[Narayanan Krishnamoorthy Anand]]
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Members: {{#ask:[[Topical Meeting::atomistics]]}}
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In this topical group we discuss a broad area of research including biological systems and materials. We perform atomistic simulations at two levels, classical as well as quantum-mechanical. Our  areas of interests are:
 +
 
 +
* Biological systems
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* Pure/bio-materials
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* Dielectrics/ionic liquids
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* Force fields
 +
 
== Schedule ==
 
== Schedule ==
The meeting takes place biweekly on '''Wednesday at 13:00''', if not indicated differently.
+
The meeting takes place biweekly on '''Tuesday at 10:30''', if not indicated differently.
 +
 
 +
=== SS 2014 ===
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* Tue, '''2.9.2014'''
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* Tue, '''12.8.2014'''
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* Tue, '''22.7.2014''': Discussion on Polyelectrolytes, CPMD and CP2K
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* Tue, '''1.7.2014''': Progress reports
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* Wed, '''11.6.2014 at 16:00''': External speaker (Ewa-Anna Oprzeska-Zingrebe) will give a talk on Molecular dynamics simulations and ab initio structure modeling: the approach to dynamic, elastic and structural properties of proteins
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* Tue, '''20.5.2014''': General Discussion, Progress Reports
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* Tue, '''29.4.2014''': Anand (Progress Report on Solvation properties of Polyelectrolytes in various solvents) and Martin ( MARTINI models of PSS and PDADMA)
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* Tue, '''8.4.2014''': Konrad (Ionic Liquids) and Johannes
  
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=== WS 2013/2014 ===
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* Tue, '''18.03.2014''': Nanopore meeting (journal  plus Radenovic aftertalk discussions)
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* Tue, '''25.02.2014''': Bibek (doped diamondoids) and Ganesh (diamondoid nucleobase interactions)
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* Tue, '''13.02.2014 (at 1 p.m)''': Anand (Solvation properties of Polyelectrolytes in various solvents) and Martin (martini models of PSS and PDADMA)
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* Tue, '''28.01.2014''':  Konrad (Ionic Liquids) plus progress reports if any
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* Tue, '''14.01.2014 (at 11 am)''': Nanopore meeting kickstarts :  Discussions on DNA translocation and functionalized nanopores
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* Tue, '''17.12.2013 (at 1 p.m)''': Frank Maier will talk about Diamondoid-Nucleobase complexes and Martin Vögele will talk about MARTINI models of PSS and PDADMA.
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* Tue, '''03.12.2013''': More discussions on Carbon Onions and Diamondoids
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* Tue, '''19.11.2013''': Konrad Breitsprecher will talk about his progress on Ionic Liquids and Ganesh Sivaraman will discuss about Diamondoid-Nucleobase Interactions
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* Tue, '''05.11.2013''': Discussions were made regarding the Assembly of Carbon-Onions (Maria Fyta, Bibek Adhikari, Ganesh Sivaraman) and FFS on Alanine Dipeptide (Hannes Zemann)
 +
* Tue, '''22.10.2013''': Bibek Adhikari, Martin Vögele and Frank Maier presented their progress report
 
* Wed, '''18.09.2013''': Initial meeting
 
* Wed, '''18.09.2013''': Initial meeting
  
== Group members ==
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== Tools ==
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For classical simulations, we use
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* [http://espressomd.org/ ESPResSo]
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* [http://www.gromacs.org/ Gromacs]
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* [http://lammps.sandia.gov/ LAMMPS]
  
** Ganesh Sivaraman
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For quantum mechanical simulations, we use
** Bibek Adhikari (group leader)
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* [http://icmab.cat/leem/siesta/ Siesta]
** Hannes Zemann
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* [http://cec.mpg.de/forum/ Orca]
** Kai Szuttor
 
** Konrad Breitsprecher
 
** Martin Vögele
 
** Patrick Kreissl
 
** Anand Krishnamoorthy
 
** Frank Maier
 

Latest revision as of 12:06, 2 December 2014

Group leader: Narayanan Krishnamoorthy Anand Members: Christian Holm

In this topical group we discuss a broad area of research including biological systems and materials. We perform atomistic simulations at two levels, classical as well as quantum-mechanical. Our areas of interests are:

  • Biological systems
  • Pure/bio-materials
  • Dielectrics/ionic liquids
  • Force fields

Schedule

The meeting takes place biweekly on Tuesday at 10:30, if not indicated differently.

SS 2014

  • Tue, 2.9.2014
  • Tue, 12.8.2014
  • Tue, 22.7.2014: Discussion on Polyelectrolytes, CPMD and CP2K
  • Tue, 1.7.2014: Progress reports
  • Wed, 11.6.2014 at 16:00: External speaker (Ewa-Anna Oprzeska-Zingrebe) will give a talk on Molecular dynamics simulations and ab initio structure modeling: the approach to dynamic, elastic and structural properties of proteins
  • Tue, 20.5.2014: General Discussion, Progress Reports
  • Tue, 29.4.2014: Anand (Progress Report on Solvation properties of Polyelectrolytes in various solvents) and Martin ( MARTINI models of PSS and PDADMA)
  • Tue, 8.4.2014: Konrad (Ionic Liquids) and Johannes

WS 2013/2014

  • Tue, 18.03.2014: Nanopore meeting (journal plus Radenovic aftertalk discussions)
  • Tue, 25.02.2014: Bibek (doped diamondoids) and Ganesh (diamondoid nucleobase interactions)
  • Tue, 13.02.2014 (at 1 p.m): Anand (Solvation properties of Polyelectrolytes in various solvents) and Martin (martini models of PSS and PDADMA)
  • Tue, 28.01.2014: Konrad (Ionic Liquids) plus progress reports if any
  • Tue, 14.01.2014 (at 11 am): Nanopore meeting kickstarts : Discussions on DNA translocation and functionalized nanopores
  • Tue, 17.12.2013 (at 1 p.m): Frank Maier will talk about Diamondoid-Nucleobase complexes and Martin Vögele will talk about MARTINI models of PSS and PDADMA.
  • Tue, 03.12.2013: More discussions on Carbon Onions and Diamondoids
  • Tue, 19.11.2013: Konrad Breitsprecher will talk about his progress on Ionic Liquids and Ganesh Sivaraman will discuss about Diamondoid-Nucleobase Interactions
  • Tue, 05.11.2013: Discussions were made regarding the Assembly of Carbon-Onions (Maria Fyta, Bibek Adhikari, Ganesh Sivaraman) and FFS on Alanine Dipeptide (Hannes Zemann)
  • Tue, 22.10.2013: Bibek Adhikari, Martin Vögele and Frank Maier presented their progress report
  • Wed, 18.09.2013: Initial meeting

Tools

For classical simulations, we use

For quantum mechanical simulations, we use