[gmx-users] mdrun_d and grompp_d

Choon Peng cpchng at bii.a-star.edu.sg
Thu Dec 5 03:52:22 CET 2002

Hi Tanos,

  You simply have to recompile your FFTw and Gromacs with the option
"--disable-float" and new grompp/mdrun will be greated with suffix _d to
indicate that they are for double precision calculations.
Do a "make distclean" before recompilation/installation.
However, there's a speed penalty with the increased precision.

Mr. Choon-Peng CHNG
Scientific Programmer
BioInformatics Institute (BII), A*STAR
21, Heng Mui Keng Terrace, Rm 03-53, Singapore 119613
Tel (O): (65) 68746173 Fax (O): (65) 67781250

On Wed, 4 Dec 2002, Tanos wrote:

>     Dear users,
>     I've listen that GROMACS has options to the programs mdrun and grompp called "mdrun_d and grompp_d" that are used when the user wants to improve a minimization and achieve lower values of emtol. But today I realized that my version of GROMACS doesn't have this program. So I'd like to know how to proceed to download this options to my machine.
>     Thanks in advance.
>     Tanos.

More information about the gromacs.org_gmx-users mailing list