[gmx-users] combination rules
David van der Spoel
spoel at xray.bmc.uu.se
Sat Jun 2 09:05:00 CEST 2007
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
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 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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