Hello,<br><br>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). <br>
<br>free_energy = yes<br>init_lambda = 0 <br>delta_lambda = 0<br>
sc_alpha = 0.5<br>sc-power = 1<br>sc_sigma = 0.3<br>foreign_lambda = 0.1<br>dhdl_derivatives = yes<br>couple-moltype = Polymer<br>couple-lambda0 = vdw-q <br>
couple-lambda1 = none <br>couple-intramol = yes<br>nstdhdl = 10<br>separate_dhdl_file = yes<br>dh_hist_size = 0<br>dh_hist_spacing = 0.1<br><br>Best<br><br>