[gmx-users] dynamic search and simulated annealing

[UCT Staff Member - Jackson]

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?  
Thanks
Graham
-- 
Professor Graham E. Jackson
Department of Chemistry
University of Cape Town

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