Dear all,
i am running am MD in explicit solvent and want to manipulate the conformations of my peptide at a certain point of time.
This should look like a sudden but small extension of the back bone in order to find to the energetic minimum again. Is this possible in general and without blowing up my system?
I think the main problem would be the negligence of the additional (necessary?) minimization, or is this not the case.
For example can this be done by increasing the temperature for a short time and then going back to the initial ?
Thanks in advance for every response.
Daniel Schaal
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Received on Tue May 31 2011 - 07:30:02 PDT
