[gmx-users] ffoplsaa.rtp tip4p

[Kay Gottschalk]

Will try that - thanks!
K.

On Tuesday, July 1, 2003, at 03:53 PM, David van der Spoel wrote:

> On Tue, 2003-07-01 at 14:30, Kay Gottschalk wrote:
>> Hi there,
>> did anyone update ffoplsaa.rtp to match tip4p-water?
>> Thanks,
> You want to do this differently. It's a bit more complicated.
> Just generate SPC as usual (e.g. crystal waters). Then you take the
> waters out of the conf file (e.g. using editconf) and use
> the program src/contrib/mkyaw to add dummies to the waters. and finally
> put them back. Don't forget to update the include file for the  
> topology.
>
>
>> Kay
>>
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> --  
> Groeten, David.
> _______________________________________________________________________ 
> _
> Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
> 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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Dr. Kay-E. Gottschalk
Department of Biological Chemistry
Weizmann Institute of Science
Tel: ++972-8-9343639
Herzl St. 1
Rehovot 76100
Israel