[gmx-users] energy minimization end too early!
tsjerkw at gmail.com
Thu Sep 28 15:08:47 CEST 2006
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,
On 9/28/06, zzhwise1 <zzhwise1 at 163.com> 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
9747AG Groningen, The Netherlands
+31 50 363 4336
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