[gmx-users] enegry minimisation
sonali11dhindwal at yahoo.co.in
Wed May 19 13:44:51 CEST 2010
This question may sound trivial to many, but as i am new to this field, please help.
I want to ask a question regarding my previous query of distortion of protein strucutre after molecular dynamcs simulation.
I have noticed that after enegry minimisation using steepest decent algorithm, using emtol of 1000 kJ mol-1 nm-1 .
So is it necessary to do enegry minimisation step before MD, because this is my modeled protein, and i have already done energy minimisation using different program and after that I have done refinement also.
Thanks and regards
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