Grazia Daminelli wrote:
Dear Jochen
what do you mean with:
Better show us the output of your energy minimization. The ouput of
your md only shows that your sctructure has some serious
problem...like your box is too small or whatever...
Jochen
which term is telling you that there are problems?
The bonded terms, which are all positive?
The LJ (SR) which is positive and big?
and what about the LJ-14 and Coulomb-14?
I am asking because the energies given by Guarav are not that
different from the results I get - and somewhere I have a problem, I
know, because my md simulations are not stable (but I can't find out
the reason)
a comment would be highly appreciated
Grazia
Hi Grazia,
I was wondering if your system converged to a low potential energy and
low maximum force during energy minimization...
Jochen
--
************************************************
Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
************************************************
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