[gmx-users] mdp file warnings
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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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