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Charmm36 ff with PTM on GROMACS
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3
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40
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January 5, 2025
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Error in CGenFF: "No valid resonance structure found"
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3
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38
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September 26, 2024
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Rocm could not find /opt/rocm/llvm/lib/cmake/llvm/
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4
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41
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May 28, 2025
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Md simulation of MXene monolayer
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1
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57
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February 12, 2025
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Pdb2gmx error: atom CB used in topology entry is not found in the input file
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1
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59
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November 30, 2024
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Complex protein ligand Issue
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1
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54
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October 1, 2024
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On computing distances between COMs
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2
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42
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December 13, 2024
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Error in Hbond
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2
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45
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August 19, 2024
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cGenFF Ligand topology
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0
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72
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March 13, 2025
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Unable to generate topology for my ligand
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0
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71
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February 1, 2025
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Choose proper awh1-dim1-force-constant and -diffusion in AWH
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6
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44
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June 11, 2025
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GROMACS 2024.5 Installation errors on make check
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0
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76
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February 17, 2025
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Free energy difference is zero for non-zero coulomb-lambdas during solvation free energy calculation
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3
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41
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February 13, 2025
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October 30th, biweekly GROMACS developer meeting
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3
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50
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October 30, 2024
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No curve obtained when opening potential.xvg with xmgrace
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3
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36
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September 19, 2024
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How to simulate protein with 2 ligands
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0
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76
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September 2, 2024
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Invalid pointer error during production run
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1
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51
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December 19, 2024
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Not writing md.log file for long simulation
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1
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53
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December 12, 2024
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Potential issue in gmx genion with -neutral Option for +2 Ions
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2
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40
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December 4, 2024
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Simple Pulling script 1D 1 group
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0
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14
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May 17, 2025
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Why am I getting constant lambda values in constant pH MD for a tripeptide system?
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4
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40
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April 23, 2025
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How to build the model and setup the simulation to study ion transport through a pore?
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1
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53
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December 30, 2024
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Gmx energy for solubility parameter
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1
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65
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December 4, 2024
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LINCS Error in production run
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1
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49
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October 29, 2024
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Are mdp parameters set based on force fields?
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1
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49
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October 16, 2024
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Pull-force error
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5
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34
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November 15, 2024
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For two examples, the eigenvalues obtained from `g_covar` are all zeros
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3
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41
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April 11, 2025
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Fatal error: -ter not working, atom C1 not found
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0
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68
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February 10, 2025
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NPT steps warnings
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0
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71
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January 22, 2025
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Why does GROMACS skip recording some frames in the .trr file?
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3
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40
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August 18, 2024
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Drift of the system in the periodic box during simulations
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2
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46
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December 17, 2024
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Methionine in CHARMM36 crashes with HMR
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2
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42
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December 2, 2024
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Segmentation fault - While using ML based CHARMM force filed in gromacs
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2
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50
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August 30, 2024
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Charmm force field issues
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2
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43
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August 27, 2024
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Optimizing GROMACS for md simulation
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2
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41
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August 6, 2024
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CGENFF not working
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1
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50
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April 20, 2025
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Fatal error atom C2 not found in buiding block 166MET while combining tdb and rtp
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1
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50
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December 21, 2024
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Error about umbrella sampling(pulling simulation)
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1
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48
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December 5, 2024
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I want to generate the system between short protein and membrane LIPID21 forcefield
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1
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51
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October 28, 2024
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Multimer simulation
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1
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53
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October 20, 2024
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Command to run a replica exchange using GROMACS with MPI on my pc or how to set mpi?
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1
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48
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August 31, 2024
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Reading double precision coordinate data with grompp
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7
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38
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October 25, 2024
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Abrupt temperature change during heating
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4
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37
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December 9, 2024
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System equillibrating but no big changes in membrane
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4
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36
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August 28, 2024
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Error in topology generation regarding using pdb file
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2
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44
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February 7, 2025
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Invalid index group references encountered
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2
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37
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December 19, 2024
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November 13th, biweekly GROMACS developer meeting
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2
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57
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November 13, 2024
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Backmapping from coarse grain to all atom
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3
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59
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June 26, 2025
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AMBER/GROMACS Developer Meeting June 16-18, Düsseldorf
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0
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71
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May 5, 2025
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Equilibration issue with GROMACS 2024.1
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1
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50
|
November 21, 2024
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