Mapping ion density
You want to map ion density to a multidomain complex. This recipe describes how to determine grid dimensions necessary to fit part of a system, how to use the grid to calculate ion density around subunits of a… Read More
Tools and information for AMBER
Updated: June 2, 2022
You want to map ion density to a multidomain complex. This recipe describes how to determine grid dimensions necessary to fit part of a system, how to use the grid to calculate ion density around subunits of a… Read More
Category: CPPTRAJ recipes
Updated: April 10, 2022
You want to create a hydrogen mass repartitioned topology using CPPTRAJ In order to speed up simulations, a trick that has been used for some time is to use a redistribution of the masses of the atoms. This… Read More
Category: CPPTRAJ, CPPTRAJ recipes, General, Topology File Commands
Updated: July 25, 2021
Reorienting small molecules to fit the orientation of another molecule You want to screen a collection of small molecules into a receptor but need to re-orient them to match a starting structure. In this recipe we will use… Read More
Category: CPPTRAJ, CPPTRAJ recipes, General, General Concepts, Topology File Commands, Tutorials
Updated: July 31, 2020
You want to create an ensemble of PDBs from a NetCDF trajectory file. Sometimes is useful or required to extract multiple PDB files from a trajectory. In this recipe we will use the trajout command to build a… Read More
Category: CPPTRAJ, CPPTRAJ recipes, General
Updated: August 30, 2021
Cluster Analysis with CPPTRAJ One way of determining structure populations from simulations is cluster analysis. Clustering is a means of partitioning data so that data points inside a cluster are more similar to each other than they are… Read More
Category: CPPTRAJ recipes, General
Updated: April 5, 2022
This example consists of a full set of instructions that will guide the user on how to run a simulation using AMBER and performing the analysis with CPPTRAJ. In this tutorial, we will run a DNA molecule with… Read More
Updated: August 30, 2021
You want to see if a region of a protein is presenting high fluctuations and conformation changes. Sometimes is useful to detect regions of a system that have elevated motions and fluctuations. The fastest way to see this… Read More
Category: CPPTRAJ recipes, General
Updated: August 30, 2021
You need to extract a representative structure from three independent runs of a protein simulation. NOTICE – Some of the content presented here has been extracted (with permission) from a similar clustering tutorial written by Daniel R. Roe…. Read More
Category: CPPTRAJ recipes, General
Updated: May 27, 2019
You want to filter certain frames from a trajectory for further post-processing. In a ligand-receptor system, the ligand could be exploring different regions of the receptor over time. In order to select frames that contain a specific ligand… Read More
Category: CPPTRAJ recipes, General
Updated: May 20, 2019
You want to compare the structural difference caused by the binding of 6 different ligands to the same protein receptor. First we need to create a reference structure that has no ligand that will serve to compare the… Read More
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