[gmx-users] npt equlibration without position restrain

[Mark Abraham]

Hi,

If you're not using position restraints then options that affect how they
work are inactive.

Mark

On Sun., 20 Jan. 2019, 09:46 Olga Press, <pressol at post.bgu.ac.il> wrote:

> Dear gromacs users,
>
>  I perform membrane-protein simulation and used the same mdp files as
> suggested by the tutorial of Dr. Justin Lemkul with one exception of
> changing the correct parameters for charmm36ff as suggested
> by gromacs manual.
>
> I performed 10ns of *NVT equilibration with position restrained* on the
> protein and found a convergence of the temperature to the desired
> temperature. Followed by 50ns of *NPT equilibration with position
> restrained *on the protein, and after that,  I performed 100ns of *NPT
> equilibration without position restraint*.
> My question is, in the *NPT equilibration without the position restrain,*
> what should I put in the category of   *refcoord_scaling? com? *or should I
> delete it as I found in the MD.mdp file in the tutorial?
>
> Thanks in advance,
> Olga
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>