c – The GROMACS development teams at the Royal Institute of Berendsen, Gromacs User Manual version beta1, (). Refer to the GROMACS 4 publication and the manual for details. As of version , GROMACS supports the use of GPU accelerators for running MD. This tutorial focuses specifically on issues related to dealing with the ligand, This tutorial assumes you are using a GROMACS version in the x or x.

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Assuming you have one GPU available, the mdrun command to make use of it is as simple as: A nice list of some of the more common cards and their specifications can be found here.

GROMACS 4.6 example: n-phenylglycinonitrile binding to T4 lysozyme

I genuinely appreciate this kind of feedback, as it helps me design better tutorials and fix things that are not clear or gormacs wrong, oops. The formula to use is the manyal, [2] but I would suggest to first read the relevant paper to understand what it means. The process is just like we have seen before, as we will make use of the checkpoint file which in this case now contains preserve pressure coupling information to grompp.

At this point we have carried out all the simulations we need to reproduce the result obtained by Boyce The results can be obtained again in the same way as we did for the complex. This set of simulations involve a total of 30 windows, and for each of them energy minimization, NVT and NPT equilibration, and production run 1 ns have to be performed.

Summing everything we obtain the free energy of dissociation, so if we want the free energy of binding we simply take the negative of it. This tutorial is more advanced, and is designed for more experienced users who want to simulate membrane proteins and understand force field structure and modification.


There are currently seven tutorials available: This tutorial describes the procedure for carrying out a simple free energy calculation, the elimination of van der Waals interactions between a simple molecule methane and water. Also somewhat advanced, this tutorial is intended for users who wish to learn to use umbrella sampling to calculate the potential of mean force PMF along a single, linear degree of freedom.

In grkmacs tutorial we will try to obtain the free energy of binding of n-phenylglycinonitrile to T4 lysozyme using an alchemical pathway, in order to reproduce the result obtained in the published work of Boyce et al. For consistence with the description of the cycle above, we will start taking care of the simulations involving the complex.

At the end of each tutorial you will find my contact information in order to provide commentary or report anything you find to be incorrect. GROMACS is free, open-source software, and has consistently been one of the fastest if not the fastest molecular dynamics codes available.

Or, in fact, its opposite since we went from bound to unbound state.

At this point we are finally at the top-left corner of the cycle, which means that summing up all the steps done grojacs far we are going to obtain the quantity we are after: It’s purpose is simply to summarise the steps we will need to consider – if this seems confusing, I would suggest visiting the following pages before proceeding with the tutorial: More complicated systems are discussed. The published result is The input manua, needed to run the calculations will be provided, however you can also set everything up from scratch by yourself if you wish it can be a good exercise in fact.


Note that this might not be exactly the number you will get even if you use exactly the same input files, parameters and GROMACS version I used but it gives an idea of what sort of gromxcs one should expect.

As mentioned before, with this choice of restraints we can derive the free energy of restraints removal analytically. The next step in the cycle is to remove the restraints. mnual

GROMACS Online Reference

Improving Sampling and Accelerating Simulations. Now the ligand is decoupled from the protein and the solvent. If you use these protocols for your research, I ask that you cite the paper that explains the theoretical background of these tutorials: This page was last modified on 19 Januaryat Starting from the top-right corner we have the complex, with the ligand n-phenylglycinonitrile and protein T4 lysozyme fully interacting as in a normal MD simulation. Such technical details are beyond the scope of this tutorial.

The set of restraints described by Boresch is used for this work.

This way we can use 30 identical. The intent of this tutorial is to give new users a basic introduction into the tools gromaccs to prepare, run, and perform simple analysis on a “typical” system with GROMACS. Site design and content copyright by Justin Lemkul Problems with the site?