March 2017 Archives by subject

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Starting: Thu Mar 2 00:38:03 UTC 2017
Ending: Fri Mar 31 11:22:11 UTC 2017
Messages: 139

• [CP2K:5792] error in exercise(ETHZ) - Lecture 6   Ruel Cedeno
• [CP2K:8478] Spin polarized DFTB   Luiz Fernando Lopes Oliveira
• [CP2K:8746] Re: a question about constrained MD, shake algorithm and the free energy calculation using Lagrange multiplier   Fangyong Yan
• [CP2K:8753] Re: Is there some code to read, write and modify WFN files   liufeihu04
• [CP2K:8777] NPT and non-local vdw functional   hut... at chem.uzh.ch
• [CP2K:8777] NPT and non-local vdw functional   S Ling
• [CP2K:8777] NPT and non-local vdw functional   Wei Lai
• [CP2K:8779] Oxygen vacancies with different number of electrons   S Ling
• [CP2K:8779] Oxygen vacancies with different number of electrons   Cristiana Passiu
• [CP2K:8785] NPT and non-local vdw functional   S Ling
• [CP2K:8785] NPT and non-local vdw functional   Wei Lai
• [CP2K:8790] Re: How to incorporate EAM potentials in QMMM calculations   Dorothea Golze
• [CP2K:8790] Re: How to incorporate EAM potentials in QMMM calculations   Rahul Hardikar
• [CP2K:8798] Energy decomposition in CP2K   hut... at chem.uzh.ch
• [CP2K:8800] Spin polarized DFTB   hut... at chem.uzh.ch
• [CP2K:8806] very long calculation time   hut... at chem.uzh.ch
• [CP2K:8806] very long calculation time   Amin
• [CP2K:8806] very long calculation time   Amin
• [CP2K:8808] very long calculation time   hut... at chem.uzh.ch
• [CP2K:8808] very long calculation time   Marcella Iannuzzi
• [CP2K:8808] very long calculation time   Amin
• [CP2K:8808] very long calculation time   Amin
• [CP2K:8809] very long calculation time   Amin Jafarzadeh
• [CP2K:8814] CP2K cutoff value   hut... at chem.uzh.ch
• [CP2K:8838] Ab - initio MD of pure sodium   hut... at chem.uzh.ch
• [CP2K:8838] Ab - initio MD of pure sodium   Aniruddha Dive
• [CP2K:8848] error in exercise(ETHZ) - Lecture 6   Ruel Cedeno
• [CP2K:8853] error in exercise(ETHZ) - Lecture 6   Michael Banck
• [CP2K:8855] Magnetic dipole moments for isolated molecule   hut... at chem.uzh.ch
• [CP2K:8855] Magnetic dipole moments for isolated molecule   lopez tarifa
• [CP2K:8872] Magnetic dipole moments for isolated molecule   hut... at chem.uzh.ch
• [CP2K:8872] Magnetic dipole moments for isolated molecule   lopez tarifa
• [CP2K:8874] Geometry optimization of a charged ZrO2 crystal   Krack Matthias (PSI)
• [CP2K:8883] UFF in CP2K   hut... at chem.uzh.ch
• [CP2K:8888] Re: UFF in CP2K   Anton S. Lytvynenko
• Ab - initio MD of pure sodium   Aniruddha Dive
• Ab - initio MD of pure sodium   Matt W
• Ab - initio MD of pure sodium   Aniruddha Dive
• Analysing Memory Consumption   Peter Gillespie
• Analysing Memory Consumption   Alfio Lazzaro
• Analysing Memory Consumption   Hans Pabst
• Appropriate Time constant (TIMECON) value for MD calculations   Richard Edwards
• Appropriate Time constant (TIMECON) value for MD calculations   zhj... at gmail.com
• Calculations where DFTB combined with ALMO   Heigo Ers
• CELL in COLVAR   Marcelo Carignano
• collective variable restraint   Sun Tao
• CP2K 4.1 versus CP2K 2.1   jim wang
• CP2K 4.1 versus CP2K 2.1   Alfio Lazzaro
• CP2K cutoff value   Babgen Manookian
• CP2K output control issue with coordinates and velocities   TZU-JEN LIN
• Density of States   Rizwan Nabi
• Density of States   yelizgurdal
• Density of States   Rizwan Nabi
• Density of States   yelizgurdal
• Density of States   Rizwan Nabi
• Energy decomposition in CP2K   eft rsd
• error in code compilation   lcq... at gmail.com
• error in code compilation   Conrad
• FES (graph) program   Anthony Debellis
• Geometry optimization of a charged ZrO2 crystal   Cristiana Passiu
• Geometry optimization of a charged ZrO2 crystal   Vladimir Rybkin
• GEOMETRY wrong or EMAX_SPLINE too small   Aniruddha Dive
• HFX_MEM_INFO | RUNTIME FAIL   lcq... at gmail.com
• HFX_MEM_INFO | RUNTIME FAIL   Vladimir Rybkin
• How to Control CP2K output file generation?   Anthony Debellis
• How to Control CP2K output file generation?   Marcella Iannuzzi
• How to Control CP2K output file generation?   Anthony Debellis
• How to incorporate EAM potentials in QMMM calculations   Rahul Hardikar
• How to incorporate EAM potentials in QMMM calculations   Rahul Hardikar
• Is PLUMED required for metadynamics calculation in CP2K?   William Tao
• Is PLUMED required for metadynamics calculation in CP2K?   Marcella Iannuzzi
• Is PLUMED required for metadynamics calculation in CP2K?   William Tao
• Is there some code to read, write and modify WFN files   姚懿
• Is there some code to read, write and modify WFN files   William Tao
• Is there some code to read, write and modify WFN files   feihu liu
• Lagrange Metadynamics   Anthony Debellis
• Magnetic dipole moments for isolated molecule   lopez tarifa
• Metadynamics Hills Output   Anthony Debellis
• Metadynamics Hills Output   Marcella Iannuzzi
• Metadynamics Hills Output   Anthony Debellis
• Metadynamics Hills Output   Anthony Debellis
• MPI_wait problem in cp2k 4.1 with openmpi_2.0.0   jim wang
• MPI_wait problem in cp2k 4.1 with openmpi_2.0.0   Alfio Lazzaro
• MPI_wait problem in cp2k 4.1 with openmpi_2.0.0   jim wang
• MPI_wait problem in cp2k 4.1 with openmpi_2.0.0   Alfio Lazzaro
• MPI_wait problem in cp2k 4.1 with openmpi_2.0.0   jim wang
• MPI_wait problem in cp2k 4.1 with openmpi_2.0.0   Alfio Lazzaro
• Multi-threading not actually working on another machine   William Tao
• NEB calculations - energy ?   Mathilde IACHELLA
• NEB calculations - energy ?   Marcella Iannuzzi
• NEB calculations - energy ?   Mathilde IACHELLA
• NEB calculations - energy ?   Marcella Iannuzzi
• NPT and non-local vdw functional   Wei Lai
• Oxygen vacancies with different number of electrons   Cristiana Passiu
• Parallelized Montecarlo questions and bugs (&TMC)   Daniele Passerone
• plotting Density Of States   Rizwan Nabi
• Practical advice for metadynamics   Anthony Debellis
• Practical advice for metadynamics   Marcella Iannuzzi
• Practical advice for metadynamics   Anthony Debellis
• Problem (bug?) in the extended Lagrangian metadynamics with the Langevin thermostat   Sal
• Problem in MC simulation of cyclic molecules (CP2K 3.0)   robert.... at gmail.com
• Problem in MC simulation of cyclic molecules (CP2K 3.0)   William Tao
• QMMM hexagonal unit cell   Giacomo Melani
• QMMM hexagonal unit cell   Matt W
• QMMM hexagonal unit cell   Giacomo Melani
• Questions about QM/MM study of Urea Zwitterion in water   yan huang
• Read in amoeba force field parameters   ghislain.m... at gmail.com
• Request for computational ressources for cp2k jobs   josué Maya
• Some questions about the "UREA Zwitterion" tutorial   William Tao
• the QM/MM MD project   ning jiang
• the QM/MM MD project   Marcella Iannuzzi
• the QM/MM MD project   William Tao
• the QM/MM MD project   ning jiang
• the QM/MM MD project   ning jiang
• Too low adsorption energy   Amin
• Too low adsorption energy   Marcella Iannuzzi
• Too low adsorption energy   Matt W
• Too low adsorption energy   Amin
• Two JCTC papers on CP2K   William Tao
• Two JCTC papers on CP2K   Vladimir Rybkin
• UFF in CP2K   Anton S. Lytvynenko
• UFF in CP2K   Matt W
• very long calculation time   Amin
• very long calculation time   Amin
• very long calculation time   Amin
• very long calculation time   Stefan Becuwe
• vibration frequency of H2   jia... at vt.edu
• vibration frequency of H2   William Tao
• vibration frequency of H2   jia... at vt.edu
• vibration frequency of H2   William Tao
• vibration frequency of H2   Matt W
• vibration frequency of H2   jia... at vt.edu
• vibration frequency of H2   William Tao
• vibration frequency of H2   jia... at vt.edu
• vibration frequency of H2   jia... at vt.edu
• Warning: size of symbol   Anders
• Warning: size of symbol   Alfio Lazzaro
• Warning: size of symbol   Anders
• zero point energy calculation   Zhendong Guo

Last message date: Fri Mar 31 11:22:11 UTC 2017
Archived on: Thu Mar 3 11:47:39 UTC 2022

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