[gmx-users] constraints in mdp file

[David van der Spoel]

On Mon, 2002-08-19 at 12:57, xu yechun wrote:
Hi all,
     In recent simulations, I found that the results of two situations
are different. One is with  "constraints=hbonds" in mdp file and the
other is with  "constraints=none". All of other parameters in mdp files
of two situations are the same. Is the result more reliable that was
obtained with "constraints=hbonds"? I think that these two situations
should cost different time rather than show different results.  My
second question is why it is better to use "constraint=all-bonds" in
simulation with lipids. Any help would be appreciated.
This is described in chapters one and three in the manual
 
Xu yechun

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Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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