[gmx-users] Single precision enough for MD of peptide?

[Justin Lemkul]

On 1/12/19 10:15 AM, Neena Susan Eappen wrote:
> Hi GMX users,
>
>
> I just installed GROMACS 2018.4 on my windows PC without GPU support. My PC is capable of only single precision with a 64-bit memory, would this affect the trajectory of my peptide?
>

Nearly all conventional MD simulations are done with mixed precision 
(there is no pure "single" precision in GROMACS).

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
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Virginia Tech Department of Biochemistry
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