What is the best version of gromacs software to accomplish molecular dynamics?

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Number of cells for extacellular vesicles extraction?

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What are the XRD analysis conditions of the cement, sand and Limestone ?

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Can anyone recommend me some articles about Fire endurance of wood concrete?

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Is it possible to use plant extract as natural sterilizer?

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Which statistical analysis is more appropriate for my study?

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How do I carry out performance evaluation on a sorting machine?

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Preparation of the mix for Standard PCR (without using a kit)?

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How to deal with mental health issues?

I feel communication helps in coping such issues to some level.

16 August 2019 7,405 31 View

Course -Preparation advices !?

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MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

How to analyze a particular region of my simulation box in GROMACS?

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What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

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Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

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02 March 2021 2,431 3 View

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

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Suparna Ghosh

I prefer Gromacs- 2021 most. It provides the best GPU performance over the older version.

Taner Erdoğan

Generally, the newer the version, the better. However, it should be kept in mind that some tools (such as g_mmpbsa) are only compatible with older versions.

Ricardo J Ferreira

Hi,

I am doing most of the work with Gromacs 2016.6 and only Gromacs 2021 to perform gmx mdrun.

Please be aware that some topologies obtained with Gromacs 2021 are incomplete, as myself and other researcher found dihedral angles missing in the topol.top file (probably this will be fixed in subsequent versions).