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(Molecular dynamics) GROMACS--set up an example calculation

In GROMACS, "gmx dipoles" calculates fluctuations of the total dipole for a simulation system.

I would like to run a calculation in GROMACS to check results from another code. However, I don't know how to use GROMACS.

I would like someone to set up an ab initio simulation that I can run in GROMACS that uses the module "gmx dipoles" and tell me the basics of how to run it. I would like to run the calculation in the NVT and NPT ensembles. I can provide the input atomic configuration and all other simulation details (like the functional to use, etc).

Compétences : Codage, Physique, Quantum, Statistical Modeling

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Concernant l'employeur :
( 1 commentaire ) Leuven, Belgium

Nº du projet : #30567774

4 freelances font une offre moyenne de 210 € pour ce travail

KyleEvans1

MOLECULAR DYNAMICS EXPERT HELLO, I have read the instructions keenly and understood your specifications for the task. I have over 7 years’ experience in this field and have adverse experience since it is my area of s Plus

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ashutoshaet

Hello, Greetings! A pleasure to submit the proposal for your kind consideration. I have studied your post and understood the requirement. I would like to let you know that I have more than 15 years of experience i Plus

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engrfarooq04

hey we are the [login to view URL] can help you in Molecular dynamics our expertise are : Quantum Physics Coding Statistical Modeling I have persued the directions distinctly and perceived your details for the undertaking. I Plus

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tochikaze3

Hi i've worked on such similar project where i used the GROMACS package to run a simulation for the dynamics of a protein molecule. I can fix up the project for you but i will need more info.

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