[gmx-users] Re: Problems with TIP4P

Justin MacCallum jlmaccal at ucalgary.ca
Fri Jan 24 00:19:04 CET 2003

Hi David,

thanks, that works now. I think the problem was that the special
water-optimized inner-loops were being used and the electrostatic
interactions weren't being calculated. Things seem to be fine if I take
my topology and flip the OW and MW around as you have.


> I've attached mine which works fine. (Just submitted some 50 ns
> simulations). This version is different in the sense that the order of
> atoms is flipped (Mw-Hw1-Hw2-Ow). It gives considerably better
> performance (by optimizing for quirks in gromacs innerloops).
> A short optimzation/equilibration of your starting coords should do >
> flipping the two atoms, as their original positions are quite close.

> Don't expect better results than gromos though...

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