[gmx-users] single precision to double precision version

Justin Lemkul jalemkul at vt.edu
Tue Oct 9 20:07:00 CEST 2012

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 



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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