CHARMM36m pipeline

CHARMM36m specifications

Information


Unique identifier OMICS_14325
Name CHARMM36m
Alternative name Chemistry at HARvard Macromolecular Mechanics 36m
Software type Package/Module
Interface Command line interface
Restrictions to use None
Input data CHARMM36 force field in GROMACS format
Input format GRO
Operating system Unix/Linux
Computer skills Advanced
Stability Stable
Maintained Yes

Download


Versioning


Add your version

Maintainer


  • person_outline Alexander MacKerell <>

Publication for Chemistry at HARvard Macromolecular Mechanics 36m

CHARMM36m IN pipeline

2017
PMCID: 5745081
PMID: 29280731
DOI: 10.7554/eLife.30483.037

[…] fitting (mdff) procedure (trabuco et al., 2008). mdff adds biasing forces proportional to the observed em density gradients. mdff runs were set up using vmd (humphrey et al., 1996) and used the charmm36m force field (huang et al., 2017). simulations were carried out using namd (phillips et al., 2005) in vacuum at a temperature of 300k for 500 ps. forces corresponding to em density gradients […]

CHARMM36m institution(s)
Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, MD, USA; Department of Theoretical and Computational Biophysics, Max Planck Institute for Biophysical Chemistry, Göttingen, Germany; Department of Biochemistry and Molecular Biology, Michigan State University, East Lansing, MI, USA.
CHARMM36m funding source(s)
This work was supported by the NIH (GM072558) and (GM084953) and computational support from the University of Maryland Computer-Aided Drug Design Center, XSEDE (TG-MCA98N017) and (TG-MCB090003) and the SuperMUC supercomputer at the Leibniz Rechenzentrum.

CHARMM36m reviews

star_border star_border star_border star_border star_border
star star star star star

Be the first to review CHARMM36m