Input files for GaMD in NAMD tutorials written for the Living Journal of Computational Molecular Science
The tutorial-files directory contains all files in order to complete the tutorials.
Simulations scripts can be found within their associated force field directory (i.e. c36m, Drude, ff19sb).
These include all NAMD parameter files, submission scripts, and any GaMD post-processing requried prior to reweighting.
The reweight directory contains all files required to reweight the simulation, generate free energy surfaces, and pinpoint minima.
The associated manuscript is under review at the journal and citation details will be added here when available.
New versions are released upon submission of a manuscript for review and are indicated by an increase in the minor version number.
Revised, accepted versions of the manuscript are released with an increase in the major version number.
Releases:
- submitted_v0.1: initial manuscript submitted for peer review
- submitted_v0.2: revised version submitted in response to reviewers' comments
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Haley M. Michel
Virginia Tech
📧 [email protected] -
Marcelo D. Poleto
University of Sao Paolo
📧 [email protected] -
Justin A. Lemkul
Virginia Tech
📧 [email protected]