[gmx-users] mdp file for 370 K MD based on Justin's tutorial

[João Henriques]

You haven't adjusted the temperature on the production mdp file, it's still
300 K.

J

On Mon, May 22, 2017 at 12:37 PM, ZHANG Cheng <272699575 at qq.com> wrote:

> Dear Gromacs,
> I am performing 370 K MD based on Justin's tutorial.
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/
> gmx-tutorials/lysozyme/index.html
>
>
> After "Step Five: Energy Minimization", I need to do NVT, NPT and a
> production run.
>
>
> I think I need to change 300 K to 370 K in three mdp files. Specifically,
>
>
> 1) In the NVT:
> ref_t = 370  370           ; reference temperature, one for each group, in
> K
> gen_temp = 370 ; temperature for Maxwell distribution
>
>
>
> 2)  In the NPT:
> ref_t = 370  370        ; reference temperature, one for each group, in K
>
>
> 3) In the production run:
> ref_t           = 300     300           ; reference temperature, one for
> each group, in K
>
>
> Can I ask if these are the adjustments I need to do, and if there are
> something else I need? Thank you.
>
>
> Yours sincerely
> Cheng
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