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Error in grompp step
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1
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336
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September 21, 2022
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Grommp adding molecules?
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1
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335
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September 9, 2022
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Fatal error: Invalid angle type 0
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2
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491
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September 7, 2022
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Why load balancing is limited by minimum cell size in dimension X,Y,Z?
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1
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797
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September 5, 2022
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Little to no movement or change in protein structure after 50ns MD
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2
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329
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September 2, 2022
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Error: No default Proper Dih. types
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1
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317
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August 16, 2022
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Which force field is preferable for the stochastic collision dynamics of Ionic compund?
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0
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258
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August 9, 2022
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Gas-phase MD simulations, switch off PME and Coulomb/Lennard-Jones cut-offs set to infinity
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8
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1247
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August 4, 2022
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Gmx genion -s proteinions.tpr -o proteinions.gro -p protein.top -pname NA -nname CL -neutral
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4
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584
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July 21, 2022
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Erorr in energy minimization
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3
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1254
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June 25, 2022
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Very custom constraints issue
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2
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318
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June 3, 2022
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Energy min excluded atoms
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5
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1799
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May 9, 2022
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Non-zero net charge at pdb2gmx leads to fatal error in grompp
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9
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977
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May 3, 2022
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An error related to grompp
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4
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557
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April 26, 2022
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Grompp with alternative ligands, adding to ff
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1
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367
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April 13, 2022
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Dih types error in ions adding steps in gromacs
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3
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434
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April 2, 2022
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Analysis of interaction between GOLD and protein
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1
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271
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March 31, 2022
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Invalid order for directive atomtypes (error)
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4
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4989
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March 22, 2022
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Why does not dihedral angle parameters generate for new molecules?
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8
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1172
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February 24, 2022
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How do I handle "Invalid order for directive defaults" in Gromacs
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2
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438
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January 31, 2022
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An error occurred while executing the Adding Ions command
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9
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719
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January 25, 2022
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Adding ions 'gmx grompp' creates error "Atomtype ca not found" for ligand generated with GAFF
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1
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804
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January 19, 2022
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Indexing issue and grompp
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3
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372
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October 27, 2021
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Using restraints in production MD for Protein-Ligand complex
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1
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1086
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September 20, 2021
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How to fix 'no such molecule type SOL'
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1
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573
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September 14, 2021
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PNM in energygrp-table is not an energy group
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2
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470
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August 31, 2021
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Buckingham + 18-6 Lennard-Jones
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2
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647
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August 25, 2021
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Grompp fails with Atomtype starting with number and ending with underscore
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0
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274
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August 9, 2021
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I would like to create a special index group consisting of protein and lipids (POPG/POPE)
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1
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805
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August 5, 2021
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invalid order of directives cmaptype
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1
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665
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April 29, 2021
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