Dear amber users,
I did a MD calculation with this mdin file
----------
imin=0,ntpr=1,ntwr=1,ntwx=1,ntwe=1,nstlim=1,
...
----------
then I got a restart file md.rst and the
corresponding E-pot=-200 from the md.out file.
now my question is, if I only have the md.rst
file, how to calcuate the corresponding E-pot.
my method is to do a 1-step MD again with this
restart file, but the obtained E-pot from md.out
is E-pot=-207, which is not equal to the value
of previous run. This is due to rounding error?
how to get the exact E-pot from only the restart
file?
I am sorry for this simple question.
Best Regards,
J. Zhang, Dr
Institute of Biophysics
Nanjing University
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Received on Fri Jul 09 2004 - 04:53:00 PDT
