Hello Team, and thanks in advance for helping. I am trying to run a TI
calculation in which a box of water disappears to nothing using the softcore
potential, and icfe = 0, as mentioned in the amber 10 manual sec 4.1 page
107. This may seem perverse, but the functionality *is* advertised as being
there.
Where is the DV/DL value? SC_DERIV appears always to be zero in the output
and DV/DL is not printed. This matches the output for test case
'test/softcore/pert2nil/mdout.save' so I assume that there is no problem
with the program or with my input file, only my limited understanding.
Am I supposed to differentiate the Hamiltonian in (Steinbrecher, Mobley,
Case JCP 2007) with respect to lambda myself? What about 1-4 interactions
etc - will the derivative with respect to lambda be the same for these? I
am worried that I have not got the right end of the stick here.
Josh
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Received on Mon May 03 2010 - 04:30:03 PDT
