[gmx-users] Using double precision files with single precision version

Berk Hess gmx3 at hotmail.com
Wed Nov 26 11:50:32 CET 2008


This works fine.
All Gromacs file format/programs are single/double compatible both ways.
Reading a double precision file with a single precision program,
or course, gives single precision results.
But there is probably no property that is significantly affected by this.


> Date: Wed, 26 Nov 2008 20:14:28 +1100
> From: Mark.Abraham at anu.edu.au
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] Using double precision files with single precision	version
> vivek sharma wrote:
> > Hi All,
> > I had a few MD runs with double precision in gromacs, Can I use single 
> > precision version of gromacs to play with those files e.g making movie 
> > files and extracting h_bond information.
> > I am afraid if it will affect my results.
> I don't know whether it does work, but I suspect not. However it's 
> trivial to compile a double-precision version, with --enable-double and 
> --program-suffix=_d, and once installed you can use g_hbond when you 
> want and g_hbond_d when you want.
> Mark
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