[gmx-users] The energy minimization....

Justin A. Lemkul jalemkul at vt.edu
Thu Aug 16 12:31:11 CEST 2007

Quoting mjduan at smail.hust.edu.cn:

> Hi, everyone:
> I have meet some problem when simulating a protein and ATP complex. The
> energy minimization will stop after 14 steps. I had followed Mark's
> suggestion, did the protein and ATP eneryg minimization independently,
> and  found that the protein can finish its minimization correctly,
> but  the  ATP 's minimization stopped after 14 steps. So it seems
> that there are something wrong with ATP. And Mark also said "Probably your
> topology is broken", what is it means? What should I do now?
> Best wishes!


Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080


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