[AMBER] PMF calculations in Amber 10

From: Mahmoud Soliman <mahmoudelkot.gmail.com>
Date: Thu, 24 Mar 2011 01:17:28 +0200

   Dear amber users,
   I wonder can I do PMF calculations for some nucleophilic attack reaction in
   enzyme using amber 10. I used to do that in dynamo (PMF/umbrella sampling)
   but I am interested to try Amber since it offers higher level methods (DFTB)
   for the QM part which dynamo doesn't. I looked through the tutorials and I
   found something called streed MD (SMD), is it the same concept? any other
   tutorials/examples I can follow??
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Received on Wed Mar 23 2011 - 16:30:02 PDT
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