[gmx-users] dynamic search and simulated annealing

UCT Staff Member - Jackson Jackson at SCIENCE.uct.ac.za
Thu May 26 08:36:46 CEST 2005

Dear Users
I want to use high temperature molecular dynamics to search
conformational space.  The protcol is to do a long run and collect 100
structures on the way.  I then need to do simulated annealing on each of
those 100 structures.  Simulated annealing on one structure is easy but
how do I get mdrun to repeat the process on each of the structures in
the trajectory?  
Professor Graham E. Jackson
Department of Chemistry
University of Cape Town

Tel: (021) 6502531
Fax: (021) 6897499

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