Hi Zzhwise1,
Energy minimization does not need to run all steps. You define a
maximum number, but maybe the minimum is already reached before that.
On the other hand, the energy may have gone to infinity, which usually
puts an end to minimization. Check the energies you get during/after
minimization. Check for overlaps, bad starting structures, bad box,
etc.
Tsjerk
On 9/28/06, zzhwise1 <[EMAIL PROTECTED]> wrote:
hi everyone
today ,I do minimization with my system,my system with two face to face
monolayers composed of ch3(ch2)13cooh,
when i set the molecular as CHO group,it pass smoothly,because i want to
pull the upper layer ,so i set the upper layer group DHO that has the same
parameters with CHO itp , but the mdrun only reached 22th step and finished
normally,which is too few to 5000 steps!
i want why !
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Tsjerk A. Wassenaar, Ph.D.
Groningen Biomolecular Sciences and Biotechnology Institute (GBB)
Dept. of Biophysical Chemistry
University of Groningen
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