[gmx-users] shall we use double precision?

[Albert]

HI Mark:

  thank you for kind reply. I found the following in the documentations:

Installations:

Example.
This is the procedure for compiling the serial version of GROMACS, using 
the GNU compilers.
tar zxf gromacs-4.0.5.tar.gz
cd gromacs-4.0.5
export plumedir="PLUMED root"
cp $plumedir/patches/plumedpatch gromacs 4.0.4.sh .
CC=gcc CXX=g++ ./configure
./plumedpatch gromacs 4.0.4.sh -patch
make
make install


However, in the test section, it said the following:

For GROMACS users only. Please note that:
 The tests for GROMACS are designed for and should be executed with
the double-precision version of the code;
 Biasxmd, ptmetad, dd and pd are designed for the parallel version of
GROMACS. The user should specify in the test script the location of
the parallel executable and the version of GROMACS used. These tests
will fail if the parallel version of GROMACS has not been compiled.


thank you very much

Albert



On 06/11/2013 08:55 AM, Mark Abraham wrote:
> Probably not. What does PLUMED documentation recommend?
>
> Mark