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Gromacs+CP2K, cannot find atomic number
|
|
2
|
604
|
February 9, 2025
|
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QM/MM - Gromacs+CP2K ERROR
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|
11
|
716
|
December 25, 2024
|
|
CP2K2023.2/GROMACS2024.4 interface + Colvars behaviour
|
|
0
|
60
|
December 15, 2024
|
|
Bond Breaking in QM/MM CP2K
|
|
0
|
67
|
August 6, 2024
|
|
CUDA enabled Gromacs Cp2k installation error
|
|
2
|
441
|
July 14, 2024
|
|
Gromacs2023.4 installation error with cp2k2023.2
|
|
3
|
256
|
May 28, 2024
|
|
CP2K mdrun abort
|
|
0
|
178
|
May 7, 2024
|
|
How to restart a QM/MM MD run cp2k/gromacs
|
|
1
|
225
|
March 5, 2024
|
|
Gromacs not utilizing gpu
|
|
6
|
750
|
January 20, 2024
|
|
Recommended QMMM for Gromacs
|
|
0
|
206
|
January 20, 2024
|
|
gromacs23.2+Cp2k23.2 installation error
|
|
1
|
392
|
November 30, 2023
|
|
CP2K QM/MM simulation exiting with error "The LU factorization in dgetrf failed"
|
|
2
|
568
|
November 30, 2023
|
|
Gromacs installation with cp2k
|
|
1
|
612
|
November 30, 2023
|
|
Mdrun : An error occurred in MPI_Allreduce
|
|
10
|
802
|
October 4, 2023
|
|
QM/MM CP2K + GROMACS Running mdrun error
|
|
1
|
486
|
September 26, 2023
|
|
Installation failled
|
|
0
|
313
|
April 25, 2023
|
|
Install GROMACS with CP2K failed during make
|
|
0
|
506
|
January 27, 2023
|
|
Qmmm, gromacs+cp2k
|
|
0
|
508
|
March 9, 2023
|
|
How to install Gaussian in Ubuntu?
|
|
0
|
583
|
February 6, 2023
|
|
Installation error GMX+CP2K on CRAY
|
|
5
|
1011
|
November 6, 2022
|
|
Gromacs 2021 + cp2k
|
|
2
|
415
|
October 25, 2022
|
|
Molecular Dynamics simulation of electrons
|
|
1
|
399
|
October 25, 2022
|
|
Error compiling gromacs 2022.2 with CP2K 9.1
|
|
2
|
486
|
October 25, 2022
|
|
Want to know about some options in md parameter file
|
|
1
|
284
|
October 25, 2022
|
|
QM/MM installation
|
|
1
|
521
|
October 25, 2022
|
|
Checkpoint file during QM/MM simulation using GROMACS/CP2K
|
|
2
|
420
|
October 24, 2022
|
|
Warning 'QMMMscheme' and 'MMChargeScaleFactor'
|
|
2
|
1025
|
October 18, 2022
|
|
Need a help in QM/MM MD simulation
|
|
2
|
530
|
October 18, 2022
|
|
GROMACS+CP2K Single vs Double Precision
|
|
2
|
581
|
April 5, 2022
|
|
QMMM with Gaussian
|
|
1
|
752
|
April 5, 2022
|