Tools and information for AMBER and CPPTRAJ examples
Updated: November 1, 2022
You want to calculate the ion density around a biomolecule (protein or nucleic acid) For this recipe, we can use the Radial Distribution Function available in CPPTRAJ to calculate how the density of ions varies as a function… Read More
Category: CPPTRAJ, CPPTRAJ recipes, General
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: December 8, 2022
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: November 4, 2021
You want to study the hydrogen-bonds within a protein system This recipe focuses on the analysis of intra-molecular hydrogen bonds as a protein unfolds at high temperature. For an example about hydrogen bonds between two independent systems (i…. Read More
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: July 5, 2022
Principal component analysis with CPPTRAJ The goal here is to perform principal component analysis (PCA) using CPPTRAJ on two different trajectories of a 36-mer double stranded DNA, d(GCACGAACGAACGAACGC). One of the trajectories was run on GPUs and the… Read More
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
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