On Tue, Dec 17, 2019, Luca Codutti wrote:
>
>I would like to test the TIP4P-D water parameters according to (1); for
>this reason I started looking at the /dat/leap/lib/ and /dat/leap/parm
>folders.
>
>B. make a related "box".off file
You can skip this step: the "box" file is only used to get some starting
coordinates, so you should be able to use any water box you like.
>
>I have seen a former email about this topic, but it was specific only
>for the C12 and C6 parameters.
That was probably because transfering the charges should(?) be easy.
Note that Amber uses "rmin" which is (2)**(1/6) times "sigma".
I'd suggest copying the TIP4P/EW files, and editing them to become
TIP4P-D.
....good luck....dac
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Received on Wed Dec 18 2019 - 07:00:03 PST
