Re: solvateOct

From: David A. Case <>
Date: Mon 2 Dec 2002 07:40:02 -0800

On Sun, Dec 01, 2002, Kristina Furse wrote:

> if you want to switch water models with a truncated octahedral box. Though
> the box dimensions aren't read from the prmtop file anymore, I believe the
> box type still may be (set by the IFBOX parameter in the first section of
> prmtop %FLAG POINTERS).
> Is this flag just a formality? Things did seem to run OK with truncated
> octrahedron box dimensions (angle not eq 90) in coordat and IFBOX set to 1.

It's almost a formality: the peek_ewald_inpcrd() routine will figure out what
the box really is, not matter what non-zero value is given for ifbox. So, the
basic simulations will be OK even if ifbox is not correct. However, the iwrap
option won't work correctly if ifbox is wrong, so your comment is justified.

Thanks for the update...we'll get this fixed.


David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
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Received on Mon Dec 02 2002 - 07:40:02 PST
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