Re: [AMBER-Developers] Leap does not add the correct parameters for TIP4PEW water

From: David Case <>
Date: Wed, 12 Jul 2017 16:04:58 -0400

On Wed, Jul 12, 2017, Ray Luo wrote:

> I think my student found a similar problem for SPCE ... Looks like the
> single water geometry is correct, but not those in the water box.

Two points:

1. This is an unrelated issue, not really a "similar" problem.

2. As I remember, it is true that the initial geometries in the box may be
wrong, but I think all the parameters are correct, and any simulation
starting from SPCEBOX will get converted to the correct geometry in a single
step (i.e. in a single SETTLE run).

Nevertheless, it's confusing, and it would be nice for someone to explore this
and fix the offending file.


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Received on Wed Jul 12 2017 - 13:30:03 PDT
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