On Wed, 2014-04-09 at 13:20 -0400, Christopher A Thiebaut wrote:
> Is there any way to see the non-truncated version?
Not without changing the code, but you can compute it from the starting
temperatures directly quite easily.
See line 241 of $AMBERHOME/src/pmemd/src/remd_exchg.F90:
if (success) then
success_array(my_idx) = 1
my_exch_data%new_temp0 = neighbor_temperature
my_exch_data%scaling = sqrt(my_exch_data%new_temp0 / my_exch_data%temp0)
end if
So between 273.71 and 274.96, the scaling factor would be 0.9977243 (for
the replica going to 273.71) and 1.0022808 (for the replica going to
274.96). When you round to the nearest hundredths place, both numbers
become 1.00. The scaling factor here is set to -1 at the beginning of
the subroutine and is only modified at line 241 upon successful
exchanges. If you still want to 'see it for yourself' you can modify
the format '(i2,6f10.2,i8)' on line 348 of that file to something that
has more precision, like '(i2,6f14.6,i8)' and recompile.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Apr 09 2014 - 11:00:03 PDT
