myPresto/omegagene: a GPU-accelerated molecular dynamics simulator tailored for enhanced conformational sampling methods with a non-Ewald electrostatic scheme
Molecular dynamics (MD) is a promising computational approach to investigate dynamical behavior of molecular systems at the atomic level. Here, we present a new MD simulation engine named “myPresto/omegagene” that is tailored for enhanced conformational sampling methods with a non-Ewald electrostati...
| Main Authors: | , , , , , , , , |
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| Format: | Online |
| Language: | English |
| Published: |
The Biophysical Society of Japan (BSJ)
2016
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5060096/ |