Re: [AMBER] thermodynamic integration parameters in input file

From: David A Case <>
Date: Tue, 22 Oct 2019 14:17:23 -0400

On Tue, Oct 22, 2019, Debarati DasGupta wrote:

>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?

You should leave these values at the defaults unless you are planning to
do careful testing of how changing them affects the results. These are
not "magical" values, but they generally work well, and (as far as I know)
very little testing has been done on variations. See the original papers
for more information.

Generally: we do work hard to provide defaults for all variables that
are recommended in most circumstances. In most cases, running a (short)
simulation with the default values, then again with whatever you think
needs to be changed, can be a good learning experience.


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Received on Tue Oct 22 2019 - 11:30:03 PDT
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