[gmx-users] single precision to double precision version

[Oliver Stueker]

On Tue, Oct 9, 2012 at 12:07 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>
>
> On 10/9/12 12:21 PM, Ali Alizadeh wrote:
>>
>> Dear All users
>>
>> How to convert my single precision version of gromacs to double precision?
>>
>> Is it possible?
>>
>
> You don't; you re-install Gromacs with the desired precision.  Note that
> single- and double-precision installations can exist side-by-side with
> proper suffixes (default _d) on the executables and libraries.
>
>
>> Can i do it by apt get command in ubuntu version?
>>
>
> It looks to me like the only version available is single-precision but
> perhaps someone else who uses them regularly can tell.  I do all my
> installations from source.
>
> -Justin
>

The gromacs packages that come with Ubuntu contain both single and
double-precision binaries, with the latter ones having the usual _d suffix.

I have checked that on Ubuntu 10.04 Lucid Lynx (gromacs 4.0.7) and
Ubuntu 12.04 Precise Pangolin (gromacs 4.5.5).


Oliver

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