Hi,
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 0.29811..like 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
