[AMBER] thermodynamic integration parameters in input file

From: Debarati DasGupta <debarati_dasgupta.hotmail.com>
Date: Tue, 22 Oct 2019 15:44:41 +0000

Hi all,
I was setting the min.in, heat.in, press.in steps before my production runs for TI calculations for my protein + ethanol (ligand).
I was reading through the input files wherein I found these parameters.
Any reason for the clambda,scalpha, and scbeta to be set at the values as in the tutorial? Any mathematical reason for those default values?
Am I missing something?

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Received on Tue Oct 22 2019 - 09:00:02 PDT
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