[gmx-users] RE:Re: clear orientation during MD (David van der Spoel)

David van der Spoel spoel at xray.bmc.uu.se
Fri Dec 16 17:51:47 CET 2005

Rongliang Wu wrote:

>Hello gmx-users,
>       no, i coupled the whole system. why should it freeze if i couple the whole system? is it reasonable?
not reasonable but a known limitation. check chapter 3 in the manual.
retry with separate groups. it is a problem in the too simple models in
the force field. the energy exchange between water and decane is close
to zero.

>       will it change the system so that they cannot fit each other if i couple them seperately? my system is an interface formed with water and decane periodic boxes 	
>Rongliang Wu
>State Key Laboratory
>of Polymer Physics and Chemistry
>Center of Molecular Science
>Institute of Chemistry
>Chinese Academy of Sciences
>          wurl04 at iccas.ac.cn
>          2005-12-16
>gmx-users mailing list
>gmx-users at gromacs.org
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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