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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The input files 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. More complicated systems are discussed. 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 value one should expect.

This is explained also later on in the text. To use a GPU, the only change to the.

GROMACS Online Reference

Free Energy of Solvation: The intent of this tutorial is to give new users manuxl basic introduction into the tools used to prepare, run, and perform simple analysis on a “typical” system with GROMACS. For a cubic box, the optimal setup will have a PME load of 0.

Here a link to a summary of the results: In practice we will be doing the opposite, that is decoupling the ligand from the water box; however, note how this means running basically the same set of simulations.

Such technical details are beyond the scope of this tutorial. There are currently seven tutorials available: PME – we’re in luck! This tutorial guides the user through manual construction of virtual sites for a very simple linear, triatomic molecule CO 2.

Now we want to decouple the ligand from the system in order to get to the bottom-right corner of the cycle. 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.

At this point we have carried out all the simulations we need to reproduce the result obtained by Boyce The fifth tutorial instructs the user on how to deal with a protein-ligand system, with a focus on proper ligand parametrization and topology handling. This page was last modified on 19 Januaryat The tutorial assumes knowledge of Gromacs 4. Retrieved from ” http: The same considerations discussed for the complex simulations apply for the ligand as well.


In this case we are only turning off coulombic and Lennard-Jones interactions, since the restraints have just been accounted for analytically. In the cycle above, the systems we need to simulate are indicated by having a black box around them, restraints are indicated by gromac red circle, the transparent ligand means it is not interacting with the environment and the light blue background is reminding that water is present. Navigation menu Personal tools Log in.

The published result is The results can be obtained again in the same way as we did mannual the complex. In fact, running two additional complex calculations, I obtained a standard deviation for the three runs of 0. For enquiries about the tutorial please feel free to email me. GROMACS is free, open-source software, and has consistently been one of the fastest if not the fastest molecular dynamics codes available.

In this 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.

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.

Or, in fact, its opposite since we went from bound to unbound state. If you are using exactly the set of restraints provided with the input files, this should give:. Send them to the Webmaster. Lemkul “From Proteins to Perturbed Hamiltonians: 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: I genuinely appreciate this kind of feedback, as it helps me design better tutorials and fix things that are not clear or sometimes wrong, oops.


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. I am continually inundated with help requests and I simply do not have the time to be helpful to everyone. A nice list of some of the more common cards and their specifications can be found here. We are now ready to release the position restraints and run production MD for data collection.

The next step in the cycle is to remove the restraints. The right column has the simulations involving the complex, whereas the left column the simulations involving only the ligand. At this point we are finally at the top-left corner of the cycle, which means that summing up all the steps done so far we are going to obtain the quantity we are after: If you are using an older version, not all of the features detailed here will work!

As of version 4. In fact, considering the final free energies I would obtain if I used the results from the other two complex simulations and their respective EXP-LR corrections Again, the best thing to do to have an idea of why and how this is done is probably to read the original paper. This way we can use 30 identical.

GROMACS 4.6 example: n-phenylglycinonitrile binding to T4 lysozyme

Now the ligand is decoupled from the protein and the solvent. Also somewhat advanced, this tutorial is intended for manuzl who wish to learn to use umbrella sampling to calculate the potential of mean force PMF along a single, linear degree of freedom.

If you are using a different version, be forewarned: 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. Free Energy Fundamentals Theory.

For consistence with the description of the cycle above, we will start taking care of the simulations involving the complex.