December 2014 Archives by author

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Starting: Mon Dec 1 11:07:33 UTC 2014
Ending: Wed Dec 31 03:19:51 UTC 2014
Messages: 91

• Script to convert Gromacs topology to Gromos topology ?   Abhi
• cp2k/gromacs QM/MM calculation in cp2k?   Abhi
• cp2k/gromacs QM/MM calculation in cp2k?   Abhi
• cp2k/gromacs QM/MM calculation in cp2k?   Alex
• Charged crystal   Alex
• Script to convert Gromacs topology to Gromos topology ?   Alex
• Charged crystal   Alex
• Charged crystal   Alex
• Charged crystal   Alex
• Mixed - Linear combination   Francesco Ambrosio
• Mixed - Linear combination   Francesco Ambrosio
• Mixed - Linear combination   Francesco Ambrosio
• Why I get a 5000 cm-1 vibration frequency for single H2 molecule?   Samuel Andermatt
• version of CP2K 2.6   Samuel Andermatt
• Enthalpy of vaporization calculation in CP2K   Samuel Andermatt
• How to apply DFT + U in CP2K   Samuel Andermatt
• Charged crystal   Samuel Andermatt
• Charged crystal   Samuel Andermatt
• Mixed - Linear combination   Samuel Andermatt
• Mixed - Linear combination   Samuel Andermatt
• Warning & Error ?   Samuel Andermatt
• CI-NEB with/without OPTIMIZE_END_POINTS   Abhishek Bagusetty
• [CP2K:5974] CP2K version 2.6 released   Michael Banck
• [CP2K:5979] CP2K version 2.6 released   Michael Banck
• [CP2K:5925] cp2k trunk and intel 2015-u1   Iain Bethune
• [CP2K:5932] cp2k trunk and intel 2015-u1   Iain Bethune
• elpa 2014   Alin Marin Elena
• cp2k trunk and intel 2015-u1   Alin Marin Elena
• [CP2K:5931] cp2k trunk and intel 2015-u1   Alin Marin Elena
• [CP2K:5948] cp2k trunk and intel 2015-u1   Alin Marin Elena
• segmentation fault in cp2k with libxc   Andre Gemuend
• Two problems of the PDOS calculation in ab intito MD   Bin Gu
• The new lattice vector for the relaxed structure   Zhendong Guo
• How to plot the PDOS   Zhendong Guo
• SCCS Continuum solvation model   Nico Holmberg
• SCCS Continuum solvation model   Nico Holmberg
• High-frequncy oscillations in a NPT ensemble   Ider
• Enthalpy of vaporization calculation in CP2K   Janos... at googlemail.com
• SCCS Continuum solvation model   Matthias Krack
• SCCS Continuum solvation model   Matthias Krack
• Why Ti-H bond length is very short?   Matthias Krack
• CP2K version 2.6 released   Matthias Krack
• unknown keyword NMR calculations   Tobias Kraemer
• unknown keyword NMR calculations   Tobias Kraemer
• NMR on maltose anomers   Tobias Kraemer
• Looking for zero frequencies   Satish Kumar
• [CP2K:5936] Additive QM/MM setup   Teodoro Laino
• XC_POTENTIAL SAOP   Luca
• Additive QM/MM setup   Dave McKay
• [CP2K:5936] Additive QM/MM setup   Dave McKay
• [CP2K:6028] Additive QM/MM setup   Dave McKay
• bug of finite external electric fields ?   Pankaj Mishra
• Fixing a bond in DFT   Pankaj Mishra
• Regarding to use Shake to fix bond for bulk water in DFT   Pankaj Mishra
• script to convert GROMACS tpr to psf/prm   Peter
• Why I get a 5000 cm-1 vibration frequency for single H2 molecule?   Florian Schiffmann
• unknown keyword NMR calculations   Florian Schiffmann
• Why I get a 5000 cm-1 vibration frequency for single H2 molecule?   Florian Schiffmann
• CECAM Tutorial on QM/MM methods, February 9-13, 2015, Lausanne (Switzerland)   Ari Paavo Seitsonen
• SECOND SPIN CONFIG IS IGNORED   Leopold Talirz
• Charged crystal   Matt W
• problem in FIST calculations of calcite (NaNs after 1st step)   Wojtek
• Localization   Nuri Yazdani
• Why I get a 5000 cm-1 vibration frequency for single H2 molecule?   Jingyun Ye
• Why I get a 5000 cm-1 vibration frequency for single H2 molecule?   Jingyun Ye
• Why I get a 5000 cm-1 vibration frequency for single H2 molecule?   Jingyun Ye
• Why I get a 5000 cm-1 vibration frequency for single H2 molecule?   Jingyun Ye
• Enthalpy of vaporization calculation in CP2K   bharat
• Enthalpy of vaporization calculation in CP2K   bharat
• Enthalpy of vaporization calculation in CP2K   bharat
• Enthalpy of vaporization calculation in CP2K   bharat
• Enthalpy of vaporization calculation in CP2K   bharat
• [CP2K:5894] SECOND SPIN CONFIG IS IGNORED   hut... at chem.uzh.ch
• [CP2K:5953] XC_POTENTIAL SAOP   hut... at chem.uzh.ch
• [CP2K:5977] kpoints and band structure   hut... at chem.uzh.ch
• Enthalpy of vaporization calculation in CP2K   garold
• compile cp2k error   sungen... at gmail.com
• version of CP2K 2.6   mohamed khuili
• version of CP2K 2.6   mohamed khuili
• kpoints and band structure   mohamed khuili
• kpoints and band structure   mohamed khuili
• [CP2K:5936] Additive QM/MM setup   max mercy
• [CP2K:5921] The new lattice vector for the relaxed structure   riddick82
• How to calculate work function   stclair
• Why Ti-H bond length is very short?   贾建峰
• [CP2K:5962] Re: Why Ti-H bond length is very short?   贾建峰
• How to apply DFT + U in CP2K   Linus.Xing 邢登辉
• How to get ouucpation matrix in CP2K   Linus.Xing 邢登辉
• How to apply IRC in CP2K   Linus.Xing 邢登辉
• Warning & Error ?   Linus.Xing 邢登辉
• Warning & Error ?   Linus.Xing 邢登辉

Last message date: Wed Dec 31 03:19:51 UTC 2014
Archived on: Thu Mar 3 11:47:34 UTC 2022

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