[gmx-users] Minimization-single or double precision

kavya at rishi.serc.iisc.ernet.in kavya at rishi.serc.iisc.ernet.in
Thu Jan 13 09:10:45 CET 2011

Dear Gromacs users,

    I wanted to know whether it is correct doing minimization
in double precision and rest all -  pdb2gmx, editconf, genbox,
grompp and mdrun itself in single precision.
    I had got convergence during energy minimization using double
precision but not single precision (input files for both were same
and prepared using single precision).

Thanks in advance

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