Hi Catein,
> Thank you. Installation in our supercomputer is nice. Could you mind
> to let me know how can we use pmemd? Are there any step by step
> instruction on how to run a pmemd calculations? Can we use the same
> prmtop, inpcrd and in files for pmemd? Should we call up the
> calculation with $AMBERHOME/pmemd ..... command rather than
> $AMBERHOME/sander ..... commands?
PMEMD is a complete drop in replacement for sander.MPI. Just replace
$AMBERHOME/exe/sander.MPI
with
$AMBERHOME/exe/pmemd
all other command line arguments, input files, output files etc will be the
same.
All the best
Ross
/\
\/
|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk | PGP Key available on request |
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Received on Tue Jun 09 2009 - 01:17:01 PDT
