Re: [AMBER] How to turn off non-bonded interactions between non-bonded atoms?

From: David A Case <>
Date: Thu, 8 Dec 2011 07:53:17 -0500

On Wed, Dec 07, 2011, Jason Swails wrote:

> It appears that igb=0,eedmeth=4 does not obey the exclusion list, but
> igb=6 does. (When I add bonds, angles, and a dihedral to the system,
> igb=0,eedmeth=4 does properly exclude each atom from the non-bonded
> calculation list).

I think the code path followed by igb=0 recomputes the exclusion list based
on the bond list. This illustrates one of the dangers in
hand-modification of prmtop files: there may some hidden assumptions about
the prmtop data that are not obvious just from a description of the file


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Received on Thu Dec 08 2011 - 05:00:03 PST
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