Dr. Dong XY wrote:
Hello, K. Anton Feenstra
I'm a student of Tianjin University of China. I want to get the chemical
unfolding structure of protein.But I can't minimize the mixture. I always get
the
following cues:
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Stepsize too small, or no change in energy.
Converged to machine precision,
but not to the requested precision Fmax < 1000
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
I try so many ways, but they doesn't waork. Can you tell me what did you do?
Thank you in advance and best wishes!
This is not necessarily a problem. You should look at the final energy.
Is it low enough? Also, you can look at the separate energy terms, like
angles, dihedrals, Lennard-Jones, and so. You can find these in the
logfile from mdrun (usually 'md.log').
--
Groetjes,
Anton
* NOTE: New Affiliation, Phone & Fax numbers (below) *
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