[gmx-developers] Minimal Gromacs Version

Roland Schulz roland at utk.edu
Tue Feb 8 23:07:22 CET 2011


for benchmarking purposes I require a minimal MD compute kernel with a fast
serial PME implementation (in C and Open Source). Does someone happen to
have a GROMACS version laying around, which is just the computer kernel plus
the minimal required to run (e.g. reading input)? If I need to strip it down
myself, what version do you recommend to start from? Thus at what version
did the neighbor-list and PME achieved roughly todays performance? My
thinking is if I start with an older version I have to remove less to obtain
a minimal version.


ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
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