[gmx-users] mdp file warnings

Eduardo Oliveira eduardobio at yahoo.com.br
Mon Dec 17 15:20:08 CET 2012


Thanks a lot!

 De: Justin Lemkul <jalemkul at vt.edu>
Para: Discussion list for GROMACS users <gmx-users at gromacs.org> 
Enviadas: Segunda-feira, 17 de Dezembro de 2012 12:08
Assunto: Re: [gmx-users] mdp file warnings

On 12/17/12 9:06 AM, Eduardo Oliveira wrote:
> OK, so if i got this right all I have to do is add another line in the mdp file
> with refcoord_scaling = com?  I thought that i had to make a substitution in one
> of the existing terms.

Right, it's a new term entirely (see the manual).  All keywords have a default setting that is accepted if not explicitly given in the .mdp file.  For refcoord_scaling, the default is "no," which will trigger the warning you got when used with position restraints.


-- ========================================

Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080

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