https://github.com/biomat-usp-rp/parameters-and-files-for-simulations-of-polymer-brushes
https://github.com/biomat-usp-rp/parameters-and-files-for-simulations-of-polymer-brushes
Science Score: 13.0%
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Low similarity (3.3%) to scientific vocabulary
Repository
Basic Info
- Host: GitHub
- Owner: BioMat-USP-RP
- Default Branch: main
- Size: 7.18 MB
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- Stars: 0
- Watchers: 1
- Forks: 0
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Metadata Files
README.md
Parameters and input files for CG simulations of polymer brushes
This repository presents the parameters and input files for the simulations of four polymer brushes (pDMAEMA, pMETAC, pMEDSAH, and pSPMA):
-An extesion of the MARTINI 3 force field containing the revised parameters used for coarse-grained (CG) simulations of brushes.
-Input files for the molecular dynamics simulations of these systems (mdp files) using the GROMACS software.
-Topology files.
-Equilibrated structures of the pDMAEMA, pMETAC, pMEDSAH, and pSPMA bruhses.
-Index files for generation of gmx mdrun input files.
-gmx mdrun input files for constant pressure simulation generated using the files available here.
Owner
- Name: BioMat USP
- Login: BioMat-USP-RP
- Kind: user
- Location: University of São Paulo, campus Ribeirão Preto, Brazil
- Website: https://www.biomatsite.net/
- Repositories: 1
- Profile: https://github.com/BioMat-USP-RP
BioMat@usp develops computational tools for atomic-level biomolecular studies, focusing on multiscale simulations, parameterization, and SuAVE software.