[gmx-users] no output dgdl file

[Justin A. Lemkul]

Emanuel Birru wrote:
> 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 

This is not required.  You can specify as many or as few foreign_lambda values 
as you like.

> you use –deffnm when you run your mdrun to get all the out put files by 
> default.
> 

The -deffnm flag controls the names of the files, not which ones are written.

-Justin

>  
> 
> Cheers,
> 
>  
> 
> *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
> 
>  
> 
> 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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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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