[gmx-users] Serious mistake in the manual ! In the code too ?!

David van der Spoel spoel at xray.bmc.uu.se
Mon Jan 21 14:06:27 CET 2008

BON Michael wrote:
> Hi all,
> In the manual 3.3, given the formula (4.99), the formula (4.100) is wrong. There is the same mistake for formula (4.102).
> V has the form f * g² , so V' should be f'g² + 2fgg', whereas I read f'(g²+g'g). (Well, not exactly, there is also a parsing and a sign error).
> Had this mistake been done in the code too ? 
are you referring to table potentials? The equations you mention have 
neither f nor g

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David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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