Re: [AMBER] Sequential equilibration versus parallel runs in TI

From: Debarati DasGupta <>
Date: Wed, 4 Dec 2019 15:45:57 +0000

I meant “delta-lambda”.

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From: Debarati DasGupta <>
Sent: Wednesday, December 4, 2019 10:45:05 AM
To: <>
Subject: [AMBER] Sequential equilibration versus parallel runs in TI


For TI calculations, there are two parts equilibration at various clamda values, followed by production at these different clambda values.

Now if my lambda values are not equidistant, what I mean is *lambda is not fixed, so do I have to do my equilibriations runs in a hierarchical manner; start from 0.0159..then go to 0.1981..then to smaller lambda to higher lambda sequentially or can I run my equlibrations in parallel, and then do production runs.
I m using 9 lambda values reported in Table 21.1 Page 425 of AMBER18 manual.

Thanks in advance

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Received on Wed Dec 04 2019 - 08:00:02 PST
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