[gmx-users] Essential dynamics

[Shreyas Kaptan]

Thanks a lot, Carsten!!! Exactly what I needed :).

Shreyas

On Tue, Jun 26, 2018 at 3:41 PM Kutzner, Carsten <ckutzne at gwdg.de> wrote:

> Hi Shreyas,
>
> > On 26. Jun 2018, at 15:21, Shreyas Kaptan <shreyaskaptan at gmail.com>
> wrote:
> >
> > Dear All,
> >
> > I have a question regarding the make_edi tool. I used it some time back
> to
> > restrain my structures to a particular projection value of an eigen
> vector
> > with the -restrain keyword. However, I seem to have forgotten how to set
> > the value of the projection in the .edi file. Does anyone here know how
> to
> > set it correctly?
> Yes, you can put it directly in the .edi file.
> You can add the restraint center as the third value (a signed float is
> accepted)
> on the 2nd line after the "GROUP 7" heading. Group 7 is the one used for
> harmonic restraining if you use make_edi -harmonic -flood 1 -restrain
> For instance, the following potential is centered about "-7.0 nm”:
>
> # NUMBER OF EIGENVECTORS + COMPONENTS GROUP 7
>  1
>        1   1 -7.0
>
> Best,
>   Carsten
>
> >
> > Thanks in advance!
> >
> > --
> > Shreyas Sanjay Kaptan
> > --
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> --
> Dr. Carsten Kutzner
> Max Planck Institute for Biophysical Chemistry
> Theoretical and Computational Biophysics
> Am Fassberg 11, 37077 Goettingen, Germany
> Tel. +49-551-2012313, Fax: +49-551-2012302
> http://www.mpibpc.mpg.de/grubmueller/kutzner
> http://www.mpibpc.mpg.de/grubmueller/sppexa
>
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-- 
Shreyas Sanjay Kaptan