[gmx-users] about double precision gromacs run

Haberl Florian Florian.Haberl at chemie.uni-erlangen.de
Sat May 14 12:14:17 CEST 2005


> Hello
> I want to run gromacs with double precision. Usually it is done by
> setting the constraints to "none". But my question is that how do i
> know that it is being run in double or single precision?

In normal installation (without any other prefix choosen) you got mdrun
and mdrun_d so one single one double precision executable of binaries.

So you have to compile one version with enable float and one without.

> Moreover I am trying to make Gromacs identify DNA molecules, by
> changing the building blocks, like "A" to "DADE" and so on. But it is
> getting stuck. I am trying to do sort it out. I want to know whether I
> need to write a new .hdb and .rtp file and include them in the
> programmes.
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 Florian Haberl              Universitaet Erlangen/Nuernberg
 Computer-Chemie-Centrum     Naegelsbachstr. 25, D-91052 Erlangen

 Mailto: florian.haberl AT chemie.uni-erlangen.de


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