[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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