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Higher deviation for ligands than the backbone
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1
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19
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May 29, 2025
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Error running Periodic graphene with mpi threads
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0
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9
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May 29, 2025
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Problems installing gromacs 2025.2 on AMD 9070XT GPU with HIP
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14
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85
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May 29, 2025
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Get the Binding residues
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0
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10
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May 28, 2025
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Making a trajectory by listing frames
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1
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7
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May 28, 2025
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Rocm could not find /opt/rocm/llvm/lib/cmake/llvm/
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4
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25
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May 28, 2025
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CUDA toolkit in cryoSPARC for GROMACS
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0
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6
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May 27, 2025
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GROMACS cant detect GPU (AMD)
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7
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121
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May 27, 2025
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Gromacs can not recognize my amd gpu
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1
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35
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May 26, 2025
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Pdb2gmx: -ter option doesn't work
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0
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17
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May 26, 2025
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Can we run coarse gain simulation on newer version of Gromacs
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0
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13
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May 26, 2025
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PBC Box Failing to Expand to Input .gro File Parameters + Unwanted Position Restrained Protein
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0
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9
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May 26, 2025
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NVT Equilibration
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0
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18
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May 23, 2025
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Fatal error: Residue type 'NMA' not found in residue topology database
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0
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9
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May 23, 2025
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Unusual RMSD of ligand-protein
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6
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90
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May 23, 2025
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Surface tension calculation
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0
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21
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May 23, 2025
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Mdrun crashes with some md parameter during NPT (gmx compiled for rocm,AdaptiveCPP)
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8
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72
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May 22, 2025
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Beadspring using Gromacs
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0
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18
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May 22, 2025
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Position Restraints Applied on the Whole System Even Though it was Only Defined for FW
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0
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18
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May 22, 2025
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Error While running npt equillibration of last frames extracted form complex
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0
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14
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May 22, 2025
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Acpype converting dihedral barrier units from kJ/mol to kcal/mol
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0
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15
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May 21, 2025
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Keeping Polymer Wrapped Around Nanodisc Using Flat-Bottom Restraint
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0
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6
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May 21, 2025
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Studying Zn2+ tetrahedal coordination stability
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0
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14
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May 21, 2025
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How to make dihedral force constant in CB9H10 cage boron cluster
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0
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9
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May 21, 2025
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How to correctly define disulfide bonds in GROMACS?
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0
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29
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May 20, 2025
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Coarse grained MD on protein-RNA complex
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0
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10
|
May 20, 2025
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Potential bug in pdb2gmx
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1
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26
|
May 20, 2025
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System has non-zero total charge: -1.000000
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1
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23
|
May 19, 2025
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ERROR 1 [file dd.itp, line 198]: No default Proper Dih. types
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0
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16
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May 19, 2025
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Advice on handling charge neutrality and dipole issues in MD simulations
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0
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10
|
May 19, 2025
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