Hi,
> The post http://archive.ambermd.org/201002/0108.html </>said softcore
> cannot use at lambda <0.01 or >0.99,
> Does it support now?
no, that limitation has not changed. There is some work in progress to
make a new version of TI that would allow l=0/1, but it is not finished
yet. However, I have never seen this as really problematic. The dvdl curve
should be linear at both ends and you really want the integral over it, so
using 0.01 or 0.00 as a fixed-point for numerical integration amounts to
the same thing. Unless you want more than a hundred lambda-windows, there
is no real gain from simulating in the <0.01 / >0.99 region.
> If I want to get the point at Lambda=0, do I have to use "hardcore"?
if you really want this point, then yes, you can not use soft core
potentials.
> Can I mix the result using hardcore at 0 or 1 and using softcore at other
> lambda? In other words, at lambda=0 or 1, does softcore and hardcore give
> out the same result theoretically?
No! Far from it actually, the two approaches amount to very different
potential functions and should not even be close in terms of curve shape.
Kind Regards,
Thomas
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Thu Jul 26 2012 - 01:00:03 PDT
