sonali dhindwal skrev:
Hello All
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 , large amount of
distortion occurs.
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
^
--
Sonali Dhindwal
So how has your system setup changed since your previous EM? Addition of
water? Cutoffs? PME?
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Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4537 fax: +46 18 511 755
er...@xray.bmc.uu.se http://folding.bmc.uu.se/
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