March 2015 Archives by subject

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Starting: Sun Mar 1 19:26:17 UTC 2015
Ending: Tue Mar 31 17:13:15 UTC 2015
Messages: 174

• "atoms mismatch charges"   Joshua Carr
• "atoms mismatch charges"   Samuel Andermatt
• "atoms mismatch charges"   Matt W
• "atoms mismatch charges"   Joshua Carr
• [CP2K:4022] How do you choose the BASIS_SET?   Linda Sundarti
• [CP2K:6168] Question about basis set of Ce   hut... at chem.uzh.ch
• [CP2K:6169] k-point in CP2K   hut... at chem.uzh.ch
• [CP2K:6169] k-point in CP2K   Lila Bouëssel Du Bourg
• [CP2K:6175] Compiling 2.6.0   Iain Bethune
• [CP2K:6175] Compiling 2.6.0   pnogil... at sheffield.ac.uk
• [CP2K:6175] Compiling 2.6.0   Matt W
• [CP2K:6175] Compiling 2.6.0   pnogil... at sheffield.ac.uk
• [CP2K:6180] Compiling 2.6.0   Jörg Saßmannshausen
• [CP2K:6180] Compiling 2.6.0   pnogil... at sheffield.ac.uk
• [CP2K:6183] QM/MM with Force Mixing and massive Adaptive Langevin thermostat   Noam Bernstein
• [CP2K:6183] QM/MM with Force Mixing and massive Adaptive Langevin thermostat   Lauri Himanen
• [CP2K:6183] QM/MM with Force Mixing and massive Adaptive Langevin thermostat   Lauri Himanen
• [CP2K:6184] Why the cube files include negative values?   hut... at chem.uzh.ch
• [CP2K:6186] Re: Why the cube files include negative values?   Zhendong Guo
• [CP2K:6198] Error in compiling CP2K trunk version with PLUMED-2.1.1   Iain Bethune
• [CP2K:6198] Error in compiling CP2K trunk version with PLUMED-2.1.1   Hang Xiao
• [CP2K:6199] QM/MM with Force Mixing and massive Adaptive Langevin thermostat   Teodoro Laino
• [CP2K:6200] QM/MM with Force Mixing and massive Adaptive Langevin thermostat   Noam Bernstein
• [CP2K:6200] QM/MM with Force Mixing and massive Adaptive Langevin thermostat   Lauri Himanen
• [CP2K:6204] Error in compiling CP2K trunk version with PLUMED-2.1.1   Iain Bethune
• [CP2K:6204] Error in compiling CP2K trunk version with PLUMED-2.1.1   Hang Xiao
• [CP2K:6206] Error in compiling CP2K trunk version with PLUMED-2.1.1   Iain Bethune
• [CP2K:6206] Error in compiling CP2K trunk version with PLUMED-2.1.1   Hang Xiao
• [CP2K:6209] outpur pressure in NVT calculation   hut... at chem.uzh.ch
• [CP2K:6211] Error in compiling CP2K trunk version with PLUMED-2.1.1   Iain Bethune
• [CP2K:6211] Error in compiling CP2K trunk version with PLUMED-2.1.1   Hang Xiao
• [CP2K:6213] Error in compiling CP2K trunk version with PLUMED-2.1.1   Iain Bethune
• [CP2K:6220] CP2K Problems with Restarting the Localization of Wannier-Centers   Alin Marin Elena
• [CP2K:6241] about SCPTB   hut... at chem.uzh.ch
• [CP2K:6242] Re: SCCS Continuum solvation model   Matthias Krack
• [CP2K:6242] Re: SCCS Continuum solvation model   Satish Kumar
• [CP2K:6242] Re: SCCS Continuum solvation model   Matthias Krack
• [CP2K:6251] QM free energy calculations   Ari Paavo Seitsonen
• [CP2K:6254] Energy conservation in periodic QM/MM   Dorothea Golze
• [CP2K:6254] Energy conservation in periodic QM/MM   Jonggu Jeon
• [CP2K:6254] Energy conservation in periodic QM/MM   Matt W
• [CP2K:6254] Energy conservation in periodic QM/MM   Jonggu Jeon
• [CP2K:6254] Energy conservation in periodic QM/MM   Matt W
• [CP2K:6254] Energy conservation in periodic QM/MM   Jonggu Jeon
• [CP2K:6254] Energy conservation in periodic QM/MM   Rolf David
• [CP2K:6262] Re: cp2k 2.6.0 compilation on cygwin   Iain Bethune
• [CP2K:6262] Re: cp2k 2.6.0 compilation on cygwin   brhr
• [CP2K:6271] Energy conservation in periodic QM/MM   Teodoro Laino
• [CP2K:6271] Energy conservation in periodic QM/MM   Rolf David
• [CP2K:6283] Re: Availability of MOLOPT basis sets   S Ling
• [CP2K:6288] Convergence problem wrt cutoff   Krack, Matthias
• [CP2K:6288] Convergence problem wrt cutoff   Valérie
• [CP2K:6288] Convergence problem wrt cutoff   Matthias Krack
• [CP2K:6299] MM-Radii for QMMM   Teodoro Laino
• [CP2K:6299] MM-Radii for QMMM   Joshua Carr
• [CP2K:6304] MM-Radii for QMMM   Teodoro Laino
• [CP2K:6319] what's the meaning of MIX_CL_TRUNC in HF calculation   hut... at chem.uzh.ch
• [CP2K:6325] FFTW "Wisdom" support removed?   Iain Bethune
• [CP2K:6327] Re: FFTW "Wisdom" support removed?   Iain Bethune
• [CP2K:6329] FFTW "Wisdom" support removed?   Iain Bethune
• [CP2K:6334] Re: Problem with GEO_CHECK and neighbor list distances   hut... at chem.uzh.ch
• [CP2K:6337] Disp. correction-related parameters   hut... at chem.uzh.ch
• [CP2K:6354] Convergence problem wrt cutoff   Valérie Vaissier
• [CP2K:6354] Convergence problem wrt cutoff   Matthias Krack
• [CP2K:6356] Convergence problem wrt cutoff   Valérie Vaissier
• [CP2K:6356] Convergence problem wrt cutoff   Matt W
• [CP2K:6363] Convergence problem wrt cutoff   Valérie Vaissier
• [CP2K:6369] Re: How to freeze the density in QM/MM calculation ?   Valérie Vaissier
• about SCPTB   Luca
• ADMM with Mixing   M. Brehm
• ADMM with Mixing   Matt W
• ADMM with Mixing   M. Brehm
• ADMM with Mixing   Matt W
• Availability of MOLOPT basis sets   Christopher O'Brien
• Availability of MOLOPT basis sets   Christopher O'Brien
• Availability of MOLOPT basis sets   S Ling
• Availability of MOLOPT basis sets   Matthias Krack
• Availability of MOLOPT basis sets   Christopher O'Brien
• Availability of MOLOPT basis sets   Christopher O'Brien
• Availability of MOLOPT basis sets   S Ling
• CDFT methods   Ananya Mondal
• Compiling 2.6.0   pnogil... at sheffield.ac.uk
• Const Qty & EXT_RESTART   Rolf David
• Const Qty & EXT_RESTART   Samuel Andermatt
• Const Qty & EXT_RESTART   Rolf David
• Const Qty & EXT_RESTART   Rolf David
• Const Qty & EXT_RESTART   Rolf David
• Convergence problem wrt cutoff   Valérie
• cp2k 2.6.0 compilation on cygwin   Ole Schütt
• cp2k 2.6.0 compilation on cygwin   brhr
• cp2k 2.6.0 compilation on cygwin   Ole Schütt
• cp2k 2.6.0 compilation on cygwin   brhr
• cp2k 2.6.0 compilation on cygwin   brhr
• cp2k 2.6.0 compilation on cygwin   brhr
• CP2K Problems with Restarting the Localization of Wannier-Centers   hut... at chem.uzh.ch
• CP2K Problems with Restarting the Localization of Wannier-Centers   M. Brehm
• CP2K Problems with Restarting the Localization of Wannier-Centers   tobias.l... at gmail.com
• cp2k running ionomer always error   Linda Sundarti
• cp2k running ionomer always error   Samuel Andermatt
• Differences between Basis Sets ?   Linus.Xing 邢登辉
• Differences between Basis Sets ?   Samuel Andermatt
• Differences between Basis Sets ?   Rolf David
• Disp. correction-related parameters   mpol
• Energy conservation in periodic QM/MM   Jonggu Jeon
• Error in compiling CP2K 2.6   Hang Xiao
• Error in compiling CP2K 2.6   Matthias Krack
• Error in compiling CP2K 2.6   Hang Xiao
• Error in compiling CP2K trunk version with PLUMED-2.1.1   Hang Xiao
• FFTW "Wisdom" support removed?   M. Brehm
• FFTW "Wisdom" support removed?   M. Brehm
• FFTW "Wisdom" support removed?   M. Brehm
• FFTW "Wisdom" support removed?   M. Brehm
• How to freeze the density in QM/MM calculation ?   Valérie
• How to freeze the density in QM/MM calculation ?   M. Brehm
• hybrid functionals with periodic boundary conditions   Christopher O'Brien
• hybrid functionals with periodic boundary conditions   Florian Schiffmann
• Instability in Realtime Propagation since v2.6.0 (was working before)   M. Brehm
• Instability in Realtime Propagation since v2.6.0 (was working before)   Samuel Andermatt
• Instability in Realtime Propagation since v2.6.0 (was working before)   Samuel Andermatt
• Instability in Realtime Propagation since v2.6.0 (was working before)   M. Brehm
• Instability in Realtime Propagation since v2.6.0 (was working before)   Samuel Andermatt
• Instability in Realtime Propagation since v2.6.0 (was working before)   M. Brehm
• Instability in Realtime Propagation since v2.6.0 (was working before)   Samuel Andermatt
• k-point in CP2K   Lila Bouëssel Du Bourg
• Localization in a MD simulation on open-shell systems: Wannier centers for spin "1" MOs not printed on completion of the first localization process   Max
• MM-Radii for QMMM   Kristof
• MM-Radii for QMMM   Joshua Carr
• Multiple constraint type in a single run   Marco Caccin
• Multiple constraint type in a single run   Matt W
• NEB/QMMM   Narjes Khosravian
• NEB/QMMM   Matt W
• NEB question   Bernd Ensing
• Order of atoms in Fist input file changes result?   Johannes Wagner
• Order of atoms in Fist input file changes result?   Matthias Krack
• outpur pressure in NVT calculation   TZU-JEN LIN
• plotting the charge density difference from cube file   Xun Wang
• plotting the charge density difference from cube file   S Ling
• plotting the charge density difference from cube file   Xun Wang
• plotting the charge density difference from cube file   S Ling
• plotting the charge density difference from cube file   Samuel Andermatt
• plotting the charge density difference from cube file   Xun Wang
• Plumed and Constrained Atoms   Frank von Horsten
• Plumed and Constrained Atoms   Marcella Iannuzzi
• Plumed and Constrained Atoms   Frank von Horsten
• Problem with GEO_CHECK and neighbor list distances   ghislain.m... at gmail.com
• Problem with GEO_CHECK and neighbor list distances   Matthias Krack
• Problem with GEO_CHECK and neighbor list distances   ghislain.m... at gmail.com
• Professor VandeVondele's talk at University of Pittsburg, March 9th   Vedran Miletić
• Professor VandeVondele's talk at University of Pittsburg, March 9th   Ole Schütt
• Professor VandeVondele's talk at University of Pittsburg, March 9th   Vedran Miletić
• QM/MM with Force Mixing and massive Adaptive Langevin thermostat   Lauri Himanen
• QM/MM wth core-shell model   Chris Lee
• QM/MM wth core-shell model   Matt W
• QM free energy calculations   Vladimir F
• QM free energy calculations   Vladimir F
• Question about basis set of Ce   stclair
• Question on cDFT,external field and magnetic moment   Linus.Xing 邢登辉
• RESTART using REFTRAJ   tobias.l... at gmail.com
• SCCS Continuum solvation model   Satish Kumar
• SCCS Continuum solvation model   Matthias Krack
• SCCS Continuum solvation model   Satish Kumar
• Self-defined Basis sets and potentials   Linus.Xing 邢登辉
• sign of hartree potential   labicia
• SUM OF ATOMIC FORCES and TOTAL ENERGY while Geometry Optimization   Irtaza Hassan
• SUM OF ATOMIC FORCES and TOTAL ENERGY while Geometry Optimization   Samuel Andermatt
• SUM OF ATOMIC FORCES and TOTAL ENERGY while Geometry Optimization   Irtaza Hassan
• The order of Wannier orbital indices in the output files.   Linus.Xing 邢登辉
• Using the MCY3 functional in CP2K   Leopold Talirz
• Using the MCY3 functional in CP2K   Samuel Andermatt
• Using the MCY3 functional in CP2K   Leopold Talirz
• what's the meaning of MIX_CL_TRUNC in HF calculation   姚懿
• Why the cube files include negative values?   Zhendong Guo
• Why the cube files include negative values?   Zhendong Guo
• Why the cube files include negative values?   Samuel Andermatt

Last message date: Tue Mar 31 17:13:15 UTC 2015
Archived on: Thu Mar 3 11:47:34 UTC 2022

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