How can I find volume fraction of a residue in Gromacs?

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System blowing up in a GROMACS Polyethylene melt simulation, any ideas?

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Does GROMACS upto update topology files after manual editing of atom types?

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How can one apply a Periodic Boundary conditions in GULP, Materials studio?

Script file/ Software use.

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Gromacs first step of minimization ?

I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...

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CAD File of human's & rat's respiratory airways ?

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How to restart MD without using checkpint file in GROMACS?

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How to prepare a molecule for molecular dynamics calculations?

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28 July 2024 673 3 View

Wrong out put for gmx x2top?

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24 July 2024 367 4 View

What does negative readings in spectrophotometer denote. Was testing TSS content of bacterial cultures?

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Why binding energy is in positive number after performing mmpbsa?

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Getting this error : gmx_mpi': corrupted size vs. prev_size: 0x0000000001d1b320 ***?

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Justin Lemkul

gmx sasa -tv should do it. Create an index group for the residue of interest and you can get either of the quantities you're interested in.

Anurag Jhaver

Thank you so much Justin sir.

Coming from a developer of the package, it means a lot.

Have always followed your tutorials to learn about GROMACS.

I feel a proud GROMACS user now.