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.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
--
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