Re: [AMBER] flag for fast water

From: David A Case <>
Date: Mon, 30 Mar 2015 08:20:27 -0400

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
> 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.


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Received on Mon Mar 30 2015 - 05:30:27 PDT
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