[AMBER] Table 21.1 in Thermodynamic Integration section of amber18 manual

From: Debarati DasGupta <debarati_dasgupta.hotmail.com>
Date: Wed, 4 Dec 2019 15:17:42 +0000

Dear users,
The amber18 manual on page 425 has a Table (table no 21.1) for the weights used in Gaussian integration.
It has various lambdas reported from 1 to 12, and their corresponding weights.
Now if one uses, say 20 or 30 lambda values, how will they compute the weights for these lambdas?

Also, in the getdvdl.py, where are these weights used in the perl script?

Any suggestions on this?

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Received on Wed Dec 04 2019 - 07:30:02 PST
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