[9-VIII-2013]
Hi everybody,
Sorry for reposting again this message (originally submitted on 25-VII-2013) but I am still curious about my question and I did not get any answer during the last days.
I am reading the subroutine
runmd() in file runmd.f in amber11 code and I have found in the first
Soft Core code in section "MAKE A FIRST DYNAMIC STEP" the next
"if-statement":
if ( ifsc == 2)
! If this is a perturb to nothing run, scale forces and calculate dvdl
call sc_nomix_frc(f,nr3,ener)
...
end if
I have been reading amber11 manual and I have found that flag ifsc (in pg. 102) has only two possible values:
= 0 SC potentials are not used (Default)
= 1 SC potentials are used
but nothing about ifsc = 2.
I
was wondering, what does it mean "a perturb to nothing"? Is that the
case when you have a solute in a solvent box and you make it dissappear
according to lambda to calculate the hydration free energies?
I
run a hydration free energy calculation one month ago and I just
selected the ifsc=1 flag with the appropriate topology and coordinate
files for the starting and ending states. Is that right?
Thank you for your help!!
Kepa K.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Aug 09 2013 - 08:30:02 PDT
