On Sun, Mar 29, 2015, FyD wrote:
>
> In parm99.dat one can find the following line (i. e. between the
> improper & vdW sections):
>
> HW OW 0000. 0000. 4. flag for fast water
This line mainly defines HW...OW as a "hydrogen bond", which in modern
parlance means that its LJ terms will be skipped (unless you have compiled
Amber with the -DHAS_10_12 flag set). I'm guessing that the comment is out of
date.
>
>
> Could you please explain me what this line exactly means? and is this
> line still required nowadays if one wants to create a frcmod.tp3 file
> for TIP3P?
I don't think(?) that frcmod files can have this line; none of the other water
frcmod files have it. If you need a frcmod.tp3 file, start from something
like frcmod.spce and modify it.
....dac
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Received on Mon Mar 30 2015 - 05:30:27 PDT
