[gmx-users] Energy minimization - single/double precision
hmkvsri at gmail.com
Thu Jan 13 09:37:11 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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