[gmx-users] Shell MD

[David van der Spoel]

On 2011-11-06 12:23, yiran870804 wrote:
> *Dear sir： *
>
> **
>
> *Thank you for reading my letter. *
>
> *I have a few problems in Shell MD
>
> .... . I have set the parameter of Shell MD as the Gromacs manualin my
> *.mdp file. *
>
> _/emtol:10.0
use 0.001 instead.
one processor only for the time being.

> niter:20
> fcstep:0/_
>
> *But the result is the same with the traditilnal MD.
be more precise please.
>
> Whether the Gromacs can not finish Shell MD?
have you defined shells? try e.g. the sw.itp file provided with gromacs.
>
> I hope to obtain your help. *
>
> *Your prompt attention to this letter would be highly appreciated. *
>
> *Thanks a lot. *
>
> **
>
> *Liyan
> *
>
>
>
>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se