[gmx-users] no output dgdl file

Emanuel Birru Emanuel.Birru at monash.edu
Thu Mar 24 01:29:21 CET 2011



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




From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of Moeed
Sent: Thursday, 24 March 2011 4:13 AM
To: gmx-users at gromacs.org
Subject: [gmx-users] no output dgdl file



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


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