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"Accelerating molecular dynamics simulations using fast Ewald summation with prolates" paper
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4
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122
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July 7, 2026
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Low GROMACS Performance on RTX 5090 Workstation
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3
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81
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July 15, 2026
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Can CGenFF-generated partial charges differ significantly from QM-derived CHELPG (ESP) charges?
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2
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68
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July 5, 2026
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How to deal with Zn ion in Zinc finger protein
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3
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64
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July 3, 2026
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22nd July - Bi-weekly GROMACS meeting - evening edition
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5
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48
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July 22, 2026
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Efficient Workflow for Multiple Modified Residues
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2
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42
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July 1, 2026
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How many nanoseconds do I need to capture potential unbinding events for protein-protein interaction
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1
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53
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July 4, 2026
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GROMACS 2026.3 patch release available
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0
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56
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June 26, 2026
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gmx_MMPBSA for big molecule
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1
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41
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July 10, 2026
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G_mmpbsa for the gromacs 2025 versions
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1
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38
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July 9, 2026
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GROMACS 2026.2 duplicate type-9 dihedral errors with CHARMM36-feb2026 and CGenFF 5.0
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1
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31
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July 3, 2026
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Gromacs for Windows on Arm Architecture for Copilot+PC
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2
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34
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July 20, 2026
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How to remove duplicate frames
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2
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25
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July 20, 2026
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RMSD analysis of the Protein-Ligand simulation
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0
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41
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July 5, 2026
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Standard publishable preprocessing of AlphaFold3 complex structures for GROMACS MD simulations
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0
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42
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June 24, 2026
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X2top not generating listed interactions correctly
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1
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29
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July 23, 2026
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GROMACS Courtesy
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0
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34
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July 10, 2026
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Simulating an Infinite polymer across boundaries
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1
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29
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July 23, 2026
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Umbrella sampling simulation pulling towards periodic box using martini 3 forcefield
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3
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21
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July 23, 2026
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Parametrization of pyroglutamate
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1
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29
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July 20, 2026
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Ligand jumping around during GROMACS MD simulation after CHARMM-GUI setup – PBC issue or system prep
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1
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22
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June 26, 2026
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AWH convergence for a charged ligand permeating a bilayer
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4
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28
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July 24, 2026
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Trying to perturb a torsion with multiple terms
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1
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25
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June 25, 2026
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Gromacs 2025.4 + Plumed 2.10 Installation issue
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0
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29
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June 26, 2026
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DNA and protein grouping for RMSD calculations
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0
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26
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July 17, 2026
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Trajectory preprocessing in peptide self-assembly simulations
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0
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27
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July 12, 2026
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Use of the CRYST1 values in the DSSP calculation
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2
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27
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July 24, 2026
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How to determine b0 and kb in Zn-coordinated bond
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0
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27
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July 2, 2026
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PBC correction for ionisable lipid–lipid bilayer system (GROMACS 2025.4)
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0
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29
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July 10, 2026
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Issue with ligand preparation in CGENFF
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0
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21
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July 15, 2026
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TIP4P/Ice .itp File
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0
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22
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July 9, 2026
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When is trajectory preprocessing (whole/cluster/nojump/center) actually required for analysis?
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2
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28
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July 24, 2026
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Open position as Hardware Operations Technician (IT-Systemtechniker*in) @MPI-NAT, Goettingen, German
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0
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20
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July 20, 2026
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PBC wrapping for Protein-Ligand-Surface system
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0
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19
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July 7, 2026
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Use of refcoordscaling in CHARMM and MARTINI
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0
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17
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July 7, 2026
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Simulation of whole yeast ribosome to study single residue substitution in core RP
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0
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16
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July 13, 2026
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"No default Per. Imp. Dih. types" when using amber14sb_parmbsc1_cufix force field
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0
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10
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July 21, 2026
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How create Charmm36 topology parameters for glycans
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0
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9
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July 23, 2026
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