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QM/MM with new CP2K 2026.1
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10
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61
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March 30, 2026
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Simulations hang without crashing
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9
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50
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March 23, 2026
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Force function for Dispersive PME
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10
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45
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March 31, 2026
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Extreme performance loss with version 2026.1 on APUs
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9
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69
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April 12, 2026
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Awh - gromacs 2026.1
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7
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45
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March 27, 2026
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AWH with direction-relative | Assertion failed: Condition: weightSum > 0
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4
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44
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March 25, 2026
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1st April, bi-weekly GROMACS meeting, evening edition
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2
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51
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April 1, 2026
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GROMACS+PLUMED pre-2023 vs. 2024+ give very different exchange proabilities with PT-WTE
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3
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41
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March 27, 2026
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CHARMMGUI Webserver Topologies to GROMACS
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3
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41
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April 9, 2026
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GMX Polystat MSID
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4
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31
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March 25, 2026
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Variation in different gromacs version
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2
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41
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April 2, 2026
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GROMACS Langevin integrator seems less stable than that of LAMMPS or HOOMD-BLUE
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4
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35
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March 25, 2026
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CGenFF ligand: No default bond/angle/dihedral types error in GROMACS
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4
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26
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March 18, 2026
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18th March, bi-weekly GROMACS meeting - morning edition
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3
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27
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March 18, 2026
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Problem using Position restraints for multiple groups
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2
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30
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March 30, 2026
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Install Gromacs using conda
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1
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35
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April 4, 2026
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Simulating a protein or DNA with multiple ligands
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2
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28
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April 7, 2026
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Paradoxical Density in OPLS-AA: Diesel mixture density is abnormally LOWER than its lightest compone
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6
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25
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March 15, 2026
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GROMACS 2024.2 cannot use RTX 5050 Laptop GPU under WSL
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1
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29
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April 1, 2026
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Multicomponent system
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1
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33
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April 1, 2026
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What is the exact command to run a (CHARMM-GUI) step6.1_equilibration.cpt Checkpoint File?
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2
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42
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March 31, 2026
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C-rescale vs Parrinello–Rahman in final NPT equilibration before protein–protein SMD (TCR–pMHC, ~1M
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1
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30
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April 8, 2026
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Would x3DNA/DSSR functionality built into Gromacs be useful?
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3
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25
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April 10, 2026
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Question about NB-LIB API in GROMACS 2026.1 – mismatch with manual examples
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5
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27
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April 1, 2026
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plotXVG: Batch Generation of Publication-Quality Graphs from GROMACS Output
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0
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31
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March 30, 2026
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Obtaining parameters for ligands in a nanoparticle assembly
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0
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24
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April 5, 2026
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Help me in Viscosity Calculation using Growmacs
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1
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20
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April 8, 2026
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GROMACS Command for Minimization, Equilibration, Production Runs from CHARMM README
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0
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26
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April 4, 2026
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MSD calculation window
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0
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20
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March 16, 2026
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Abnormal dVremain/dl values in GROMACS 2025.0 with vdw-type=pme and free-energy
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3
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11
|
March 31, 2026
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Issues regarding MDrun in HPC
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0
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25
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March 26, 2026
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SASA Calculation
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0
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16
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March 18, 2026
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Modifying a Slurm .sh script towards a running a Checkpoint File Inquiry?
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0
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29
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April 4, 2026
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PEG2000 collapsing into bilayer core in atomistic simulation (GROMOS 53A6)
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0
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19
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March 19, 2026
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Virtual site creation
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0
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15
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April 5, 2026
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Help for Ligand Parameterization
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0
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16
|
March 27, 2026
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Martini AWH: Drug–polymer complex does not permeate membrane with position restraints; complex break
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0
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11
|
April 9, 2026
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Scaling factor for surface tension in Reduced Units
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0
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8
|
April 10, 2026
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Align_vector_to_box_axis.py - A Python script to align a protein to one of the three axes
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0
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9
|
April 1, 2026
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Program: gmx grompp, version 2023.1 Source file: src/gromacs/gmxpreprocess/topio.cpp (line 577)
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0
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6
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March 20, 2026
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Simulation of polypropylene huntite melt!
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0
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5
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April 1, 2026
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