Moeed wrote:
Hello,
I have a little problem with FE output file. Below is the settings and
also I am including -dgdl in the command I issue but no dgdl (or dhdl)
file generates. I dont figure where the problem lies ! (version 4.5.3).
How long has the simulation been running? Output is buffered, and I find that
dhdl.xvg is not updated often.
free_energy = yes
init_lambda = 0
delta_lambda = 0
sc_alpha = 0.5
sc-power = 1
sc_sigma = 0.3
foreign_lambda = 0.1
dhdl_derivatives = yes
couple-moltype = Polymer
couple-lambda0 = vdw-q
couple-lambda1 = none
Note that turning off all interactions simultaneously (especially when using
soft-core) can be very unstable. You should (de)couple vdW and Coulombic
interactions separately.
-Justin
couple-intramol = yes
nstdhdl = 10
separate_dhdl_file = yes
dh_hist_size = 0
dh_hist_spacing = 0.1
Best
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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