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MD Simulation

How to submit MD simulation job on a cluster server using PBS script?

Dr. Muniba Faiza

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MD Simulation on cluster server
Molecular dynamics (MD) simulation is one of the m

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Dr. Muniba is a Bioinformatician based in New Delhi, India. She has completed her PhD in Bioinformatics from South China University of Technology, Guangzhou, China. She has cutting edge knowledge of bioinformatics tools, algorithms, and drug designing. When she is not reading she is found enjoying with the family. Know more about Muniba

MD Simulation

List of widely used MD Simulation Analysis Tools.

Dr. Muniba Faiza

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List of widely used MD Simulation Analysis Tools.
Molecular Dynamics (MD) simulation analysis involv

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Bioinformatics Programming

Free_Energy_Landscape-MD: Python package to create Free Energy Landscape using PCA from GROMACS.

Dr. Muniba Faiza

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In molecular dynamics (MD) simulations, a free ene

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MD Simulation

[Tutorial] Installing VIAMD on Ubuntu (Linux).

Dr. Muniba Faiza

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[Tutorial] Installing VIAMD on Ubuntu (Linux).
Visual Interactive Analysis of Molecular Dynamics

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MD Simulation

Energy minimization and equilibration of simple protein using NAMD & VMD.

Dr. Muniba Faiza

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Energy minimization and equilibration of simple protein using NAMD & VMD.
In this tutorial, we will perform energy minimizat

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MD Simulation

Generating topology of molecule for AMBER forcefield for GROMACS.

Dr. Muniba Faiza

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Generating topology of molecule for AMBER forcefield for GROMACS.
In this article, we will generate the topology of

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MD Simulation

How to visualize output plots of MD simulation (GROMACS)?

Dr. Muniba Faiza

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How to visualize output plots of MD simulation (GROMACS)?
Visualizing plots of molecular dynamics simulation

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MD Simulation

How to solve ‘Could NOT find CUDA: Found unsuitable version “10.1”‘ error during GROMACS installation?

Dr. Muniba Faiza

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How to solve ‘Could NOT find CUDA: Found unsuitable version “10.1”‘ error during GROMACS installation?
Compiling GROMACS [1] with GPU can be trivial. Pre

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MD Simulation

How to calculate number of steps (nsteps) for MD simulation run?

Dr. Muniba Faiza

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How to calculate number of steps (nsteps) for MD simulation run?
While doing molecular dynamics (MD) simulation, it

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MD Simulation

How to install GROMACS on Apple M1 (MacOS)?

Dr. Muniba Faiza

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Installing GROMACS on Apple M1 (MacOS)
We have provided a few articles on GROMACS install

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MD Simulation

How to take snapshots of structure at specific times in GROMACS?

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How to take snapshots of structure at specific times in GROMACS?
It is important to see the behavior of protein dur

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MD Simulation

GROMACS: Uses & Applications

Dr. Muniba Faiza

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GROMACS: Uses & Applications
GROMACS stands for GROningen MAchine for Chemical

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MD Simulation

Easy installation of GROMACS on Ubuntu 18.04 & 20.04

Dr. Muniba Faiza

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Installing GROMACS on ubuntu
We have provided several articles on GROMACS [1] i

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MD Simulation

How to create an index file in GROMACS for MD simulation?

Dr. Muniba Faiza

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How to create an index file in GROMACS for MD simulation?
MD simulation is a tricky technique if you don't u

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MD Simulation

How to generate topology of small molecules & ligands for MD Simulation?

Dr. Muniba Faiza

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generate topology of small molecules & ligands for MD simulation
Generating the topology of small molecules/ligands

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MD Simulation

Tutorial: MD Simulation of small organic molecules using GROMACS

Dr. Muniba Faiza

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MD Simulation of small molecules
GROMACS [1] offers a vast range of functions when

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MD Simulation

Tutorial: MD simulation with mixed solvents using GROMACS

Dr. Muniba Faiza

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MD simulation with mixed solvents
In this tutorial, we are performing MD simulation

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MD Simulation

Tutorial: MD simulation output analysis of a complex using GROMACS

Dr. Muniba Faiza

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MD simulation output analysis of a complex using GROMACS
We have provided several tutorials on molecular dy

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MD Simulation

Method-1: Installing GROMACS on Ubuntu with CUDA GPU Support

Dr. Muniba Faiza

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Install gromacs with gpu acceleration
GROMACS [1] is one of the most popular software in

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MD Simulation

Installing GROMOS96 on Ubuntu

Dr. Muniba Faiza

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Installing gromos96 on Ubuntu
GROMOS96 is a well-known software package used for

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MD Simulation

MD Simulation using GROMACS: Things to remember

Dr. Muniba Faiza

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MD Simulation
Molecular dynamics (MD) simulation is considered a

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