[gmx-users] no output dgdl file
Moeed
lecielll at googlemail.com
Wed Mar 23 18:13:12 CET 2011
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).
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
couple-intramol = yes
nstdhdl = 10
separate_dhdl_file = yes
dh_hist_size = 0
dh_hist_spacing = 0.1
Best
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