[gmx-users] Run parameters definition

Sabine Reisser sabine.reisser at kit.edu
Thu Feb 28 16:34:14 CET 2013


I'm confused about the exact writing of run parameters in mdp-files. In 
the gromacs manual there is a parameter written like "vdwtype" (Chapter 
Run parameters - VdW). If I omit this parameter in my .mdp file, 
however, it it written as "vdw-type" in the mdout.mdp file (see also 
http://manual.gromacs.org/online/mdp.html ).
If I declare it explicitly, I get "vdwtype" or "vdw-type" in the 
mdout.mdp according to the writing in the input .mdp file.
I read (http://manual.gromacs.org/online/mdp_opt.html) that the 
difference between a dash and an underscore is ignored, but can they be 
completely omitted?

I was also wondering about this with couple-lambda1 = vdwq (mostly 
written as "vdw-q").

I would be glad if somebody could clear this up. Maybe someone could 
even point me to the location where this is handled in the source code 
for my better understanding.

Thanks for reading!


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