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How to unfix NPT ensemble?
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14
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333
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November 29, 2023
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Add force to only one ion in an ion group
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13
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373
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September 29, 2023
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A question on plotting autocorrelation function
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9
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422
|
February 16, 2024
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Segmentation Fault Error when Running LAMMPS in Parallel (mpirun -np 6)
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13
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357
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September 6, 2023
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Pair_style ilp/graphene/hbn
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9
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433
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August 7, 2023
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Force data of crystal and solid state materials in geometry optimization
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16
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395
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August 7, 2023
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Trying to run Atomate Workflows: Failure in queue_launcher.py in launch_rocket_to_queue
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9
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388
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May 26, 2023
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L_surface and r_surface in fix_ttm_mod.cpp
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20
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313
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March 7, 2024
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Creating data file using charmm2lammps
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10
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383
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December 17, 2023
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Randomly select a certain number of atoms (more than 1)
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10
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370
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August 31, 2023
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Changing reference for all publications in a dataset
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17
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362
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September 15, 2023
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Negative value for pairwise interaction between like charges
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11
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362
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September 23, 2023
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Do not understand the create_box command
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12
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371
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October 20, 2023
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Editing source code of fix srd to allow for polymer beads to be included in rotation step
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9
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245
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February 5, 2024
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Extremely slow startup of the app container
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10
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346
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January 31, 2024
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EPM2 model does not reproduce literature data
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10
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393
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November 3, 2023
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ERROR on proc 0: Non-numeric atom coords - simulation unstable (../domain.cpp:551)
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9
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389
|
August 29, 2023
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Force between two groups as a function of coordinates
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13
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363
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October 20, 2023
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Periodic boundary conditions on a rotated box
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9
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364
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June 30, 2023
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About error: Too many neighbor bins
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13
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321
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May 28, 2023
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How to delete specified molecules in a specific region when using ReaxFF?
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15
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314
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September 7, 2023
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Missing rule (warnings emerge in the latest version of EMC)
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12
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368
|
August 28, 2023
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Issue in ramping temperature from 0K to 100K using NVT
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9
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363
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November 13, 2023
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Putting simulation results into "results" subsection
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14
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372
|
July 13, 2023
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New fix to be called before integration step
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13
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339
|
November 22, 2023
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Lammps output-file is loaded in VMD and the boundary condition seems wrong
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15
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292
|
September 21, 2023
|
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WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions
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9
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335
|
March 18, 2024
|
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Error: Total charge of system 'main' does not equal zero (charge = 0.222)
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9
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421
|
December 12, 2023
|
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Validity of pre-computed phase diagrams for GGA/GGA+U/R2SCAN scheme
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13
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340
|
February 22, 2024
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Issue with system density after running NPT simulation
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12
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317
|
November 9, 2023
|
|
"In the process of using create_bonds, an issue occurred."
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10
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338
|
June 28, 2023
|
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Fix rigid: Atoms have moved too far apart
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9
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365
|
April 8, 2024
|
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Quick start for novice users of FireWorks
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9
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346
|
April 8, 2024
|
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Debugging 3rd party potential
|
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12
|
183
|
February 21, 2024
|
|
Mpi_run cannot be conducted with more than -np 4
|
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13
|
261
|
December 16, 2023
|
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Error with fix ave/time
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10
|
290
|
November 17, 2023
|
|
The input generated by material studio is not compatible with original group
|
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9
|
315
|
December 18, 2023
|
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Apply hydrostatic pressure to two layers of MoS
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11
|
291
|
August 31, 2023
|
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Mechanism for saving/returning to previous state without writing to disk
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13
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262
|
August 10, 2023
|
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How to output only the atoms positions after equilibrium?
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11
|
270
|
August 4, 2023
|
|
Molfile Plugin for lammps
|
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9
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302
|
June 22, 2023
|
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Movement of COM in the MD simulation of 3D system consisting mobile and rigid molecules
|
|
19
|
242
|
March 6, 2024
|
|
Difficulty simulating a phase change in ice using the NPT ensemble
|
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9
|
322
|
February 9, 2024
|
|
Question related to MSD
|
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16
|
243
|
April 13, 2024
|
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How should the electrode package deal with the intrinsic charges of semiconductors (such as MXene)?
|
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9
|
309
|
January 17, 2024
|
|
Add dislocation and use in lammps
|
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10
|
317
|
March 29, 2024
|
|
Inconsistent results between phonon rattling and MD
|
|
11
|
294
|
April 15, 2024
|
|
Lammps result validation
|
|
17
|
223
|
November 16, 2023
|
|
What is the procedure to contribute data to materials project database?
|
|
10
|
305
|
February 23, 2024
|
|
Export data generated by HistorgramModifier
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12
|
263
|
November 9, 2023
|