Hi,
Your foreign_lambda value is only one, please put all your lambda values separated by space and you will get the dhdl file. And make sure that you use -deffnm when you run your mdrun to get all the out put files by default. Cheers, From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On Behalf Of Moeed Sent: Thursday, 24 March 2011 4:13 AM To: gmx-users@gromacs.org Subject: [gmx-users] no output dgdl file 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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