[gmx-users] combination rules

[David van der Spoel]

priyanka srivastava wrote:
> Dear Mark,
>  
> Thanx for your reply.
> 
> Chapter 5 describes it, but I guess that is described
> in a more general way! GORMOS87 uses a different kind
> of scaling which is not mentioned in chapter 5 and
> hence I am just curious to know whether GROMOS96 also
> uses same scaling scheme as is used for GROMOS87 or a
> different one, or the one that is mentioned in
> chapter5. Also, this is specific to the [pairtypes] in
> lipid.itp.
> 
> regards,
> Pri...
> 
>
neither gromos version uses a linear scaling method, they have a matrix 
of atomtypes where some interactions are scaled down for the 1-4s. Ths 
is why you will find a large pairtype section in the ffGxxxnb.itp.

-- 
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://folding.bmc.uu.se
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