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Soerendip
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You can do that with GROMACS. You probably need to check the manual for this, but roughly these are the steps:

gmx pdb2gmx -f input.pdb -o output.gro -water spc
gmx solvate -cp output.gro -cs spc216.gro -o output_solv.gro -p output.top
gmx pdb2gmx -f output_solv.gro -o output_processed.gro -p output.top -ignh
gmx make_ndx -f output_processed.gro -o index.ndx
gmx hbond -f output_processed.gro -n index.ndx -s output.tpr -num hbond.xvg -hbn hbond.ndx

First, you convert the PDB file into a GROMACS topology file using the pdb2gmx command. Then you can solvate the system with water molecules and add hydrogen atoms. Then you cCreate an index file containing the groups of atoms you want to analyze. Then you can use the hbond command to calculate the hydrogen bonds.

I have not used GROMACS in a while. Hope that provides a starting point. With GROMACS you can even run a simulation and monitor the h-bonds over time.

You actually might need to run an energy minimziation first, as the PDB might not in an optimal state for the h-bonds detection.

You can do that with GROMACS. You probably need to check the manual for this, but roughly these are the steps:

gmx pdb2gmx -f input.pdb -o output.gro -water spc
gmx solvate -cp output.gro -cs spc216.gro -o output_solv.gro -p output.top
gmx pdb2gmx -f output_solv.gro -o output_processed.gro -p output.top -ignh
gmx make_ndx -f output_processed.gro -o index.ndx
gmx hbond -f output_processed.gro -n index.ndx -s output.tpr -num hbond.xvg -hbn hbond.ndx

First, you convert the PDB file into a GROMACS topology file using the pdb2gmx command. Then you can solvate the system with water molecules and add hydrogen atoms. Then you cCreate an index file containing the groups of atoms you want to analyze. Then you can use the hbond command to calculate the hydrogen bonds.

I have not used GROMACS in a while. Hope that provides a starting point. With GROMACS you can even run a simulation and monitor the h-bonds over time.

You can do that with GROMACS. You probably need to check the manual for this, but roughly these are the steps:

gmx pdb2gmx -f input.pdb -o output.gro -water spc
gmx solvate -cp output.gro -cs spc216.gro -o output_solv.gro -p output.top
gmx pdb2gmx -f output_solv.gro -o output_processed.gro -p output.top -ignh
gmx make_ndx -f output_processed.gro -o index.ndx
gmx hbond -f output_processed.gro -n index.ndx -s output.tpr -num hbond.xvg -hbn hbond.ndx

First, you convert the PDB file into a GROMACS topology file using the pdb2gmx command. Then you can solvate the system with water molecules and add hydrogen atoms. Then you cCreate an index file containing the groups of atoms you want to analyze. Then you can use the hbond command to calculate the hydrogen bonds.

I have not used GROMACS in a while. Hope that provides a starting point. With GROMACS you can even run a simulation and monitor the h-bonds over time.

You actually might need to run an energy minimziation first, as the PDB might not in an optimal state for the h-bonds detection.

Source Link
Soerendip
  • 1.3k
  • 12
  • 24

You can do that with GROMACS. You probably need to check the manual for this, but roughly these are the steps:

gmx pdb2gmx -f input.pdb -o output.gro -water spc
gmx solvate -cp output.gro -cs spc216.gro -o output_solv.gro -p output.top
gmx pdb2gmx -f output_solv.gro -o output_processed.gro -p output.top -ignh
gmx make_ndx -f output_processed.gro -o index.ndx
gmx hbond -f output_processed.gro -n index.ndx -s output.tpr -num hbond.xvg -hbn hbond.ndx

First, you convert the PDB file into a GROMACS topology file using the pdb2gmx command. Then you can solvate the system with water molecules and add hydrogen atoms. Then you cCreate an index file containing the groups of atoms you want to analyze. Then you can use the hbond command to calculate the hydrogen bonds.

I have not used GROMACS in a while. Hope that provides a starting point. With GROMACS you can even run a simulation and monitor the h-bonds over time.