[gmx-users] no output dgdl file

[Justin A. Lemkul]

Moeed wrote:
> 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).
> 

How long has the simulation been running?  Output is buffered, and I find that 
dhdl.xvg is not updated often.

> 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

Note that turning off all interactions simultaneously (especially when using 
soft-core) can be very unstable.  You should (de)couple vdW and Coulombic 
interactions separately.

-Justin

> 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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