[gmx-users] itp file for SPC water ?

[David]

On Sat, 2004-06-26 at 22:18, Rui Qiao wrote:
> Dear Gromacs-ers:
>                                                       
>                                        
>  I noticed that in the 3.2 version, the SPC model
> description is slightly differnt from 3.05, namely,
>                                                       
>                                        
>         in 3.05, we have
>         [ moleculetype ]
>         ; molname       nrexcl
>         SOL             1
>                                                       
>                                        
>                                                       
>                                        
>         in 3.2, we have
>         [ moleculetype ]
>         ; molname       nrexcl
>         SOL             2
>                                                       
>                                        
>         Is there any difference here?
Yes, the new spc.itp file includes support for flexible water which
previously was in flexspc.itp. Therefore nrexcl is now 2, however, both
models are identical to the old ones, and there are no intramolecular
non bonded interactions.
>                                                       
>                                        
>         Thanks a lot.
>                                                       
>                                        
>         sincererly,
>                                                       
>                                        
>         Rui
> 
> 
> 
> 	
> 		
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-- 
David.
________________________________________________________________________
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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