[gmx-users] mdrun -rerun

[David van der Spoel]

On Wed, 19 Jun 2002, Alan Wilter Sousa da Silva wrote:

>
>Hi List!
>
>	I'm wondering about -rerun option.
>	I did a long simulation but I didn't specify energy groups (whole
>system taken).  To correct this without rerunning all again, I'm thinking
>(after GMX Manual) about creating energy groups in the mdp file, then run
>grompp and afterwards 'mdrun -rerun' over the previous xtc file.  Should
>that work?
Yes, but your statistic will not be as good...


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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