AMBER Archive (2003)

Subject: Re: AMBER: FILE UNITIO.C

From: David A. Case (case_at_scripps.edu)
Date: Tue Jul 22 2003 - 13:54:14 CDT

On Tue, Jul 22, 2003, Obdulia Rabal wrote:
>
> When I try to set bondi radii in file prmtop (leap), it doesn't differ
> several hydrogens as indicated in reference.

In the bondi radii set, all hydrogens should have the same value. It's hard
to tell from what you wrote whether or not this is the behavior you are
seeing. Which "reference" are you referring to?

As always, when reporting problems, don't tell us just what you intended to do
("try to set the bondi radii"); tell us what you *actually* did, and what
the results were.

> It seems it should be do it as it appears in file
> $AMBERHOME/src/leap/src/leap/unitio.c, but maybe there is a problem.
> Should I change anything in this file?

I think we need more details. Which lines of the above file are you referring
to?

..regards...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
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