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Is it normal that I set 1000 frames but the .xtc is 348 frames?
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1
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81
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May 28, 2024
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Failed to detect a default CUDA architecture
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0
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758
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May 28, 2024
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Calculation of Linear Interaction Energy (gmx lie)
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0
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132
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May 27, 2024
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Getting different results using different force field (OPLS and CHARMM)
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4
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290
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May 25, 2024
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Center of mass motion issue
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1
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194
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May 25, 2024
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Weird density for CO2+water using NPT
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5
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472
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May 25, 2024
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What do the counts represent in the histogram of umbrella sampling
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7
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277
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May 25, 2024
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Cannot compile tpr file for CP2K QM/MM simulation with constraints = h-bonds
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2
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307
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May 24, 2024
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NBLIB usage
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17
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784
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May 24, 2024
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Identify solvent-exposed salt bridges
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0
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84
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May 24, 2024
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How does hydrogen mass repartitioning with an increased time step of 4 fs affect other mdp options?
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9
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679
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May 23, 2024
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Gmx rdf -bin
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8
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129
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May 24, 2024
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Is there an easy way to find all clashing atoms in a .gro file from energy minimization?
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4
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259
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May 23, 2024
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Continue a simulation on different versions of gromacs
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2
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139
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May 23, 2024
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Setting pH in gromacs
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1
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139
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May 23, 2024
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Simulating the Post Translational modifications in CHARMM forcefield
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2
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129
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May 23, 2024
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Getting only 3 columns in xvg file error while using gmx bar
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9
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179
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May 23, 2024
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Langevin dynamics of protein in vacuum
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2
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220
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May 22, 2024
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Increase density of lipids per area by applying pressure
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8
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97
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May 22, 2024
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Adding Lennard Jones Cross Terms to AMBER ff in GROMACS
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2
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104
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May 22, 2024
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GROMACS version on HPC
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1
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124
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May 22, 2024
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MD analysis for apo-protein is going wrong
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1
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113
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May 22, 2024
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Build error with #error "compiling simd-avx.h without -mavx"
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1
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84
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May 22, 2024
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May 29, no biweekly GROMACS developer meeting
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0
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66
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May 22, 2024
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Force Field not getting
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2
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61
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May 22, 2024
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Postdoc position for GROMACS development at KTH, Stockholm
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0
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209
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May 21, 2024
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Gmx sasa question
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2
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127
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May 20, 2024
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Multi threading in gpu
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1
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90
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May 20, 2024
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Modifying molecule coordinates to evaluate energetics
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1
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51
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May 20, 2024
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Pdb2gmx for standard lipid in CHARMM; residue name causing issue?
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2
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168
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May 19, 2024
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