[gmx-users] Erro in SMD simulation..

[Kalyanashis]

Thank you Justin so much... In case of this system rectangular (10x10x25)
is working.. SMD is over with out any error.. Thank you..


On Wed, Apr 2, 2014 at 12:03 AM, Justin Lemkul [via GROMACS] <
ml-node+s5086n5015557h54 at n6.nabble.com> wrote:

>
>
> On 4/1/14, 2:18 PM, Kalyanashis wrote:
> > Thank you so much Justin. Now I am trying with a rectangular box. I don
> not
> > whether it will work or not.
> >
>
> There shouldn't be any guesswork involved.  You know what the initial COM
> separation is (or you can easily calculate it or wait for grompp to print
> it
> out), and you know from pull_rate1 and the number of steps what the
> maximum
> displacement should be, so you can plan accordingly.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
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-- 
Kalyanashis Jana
email: kalyan.chem.in at gmail.com


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