Re: [Jmol-users] calculate hbonds w/ stray H crashes Jmol

[Robert H. <ha...@st...>]

Thank, Eric. Fixed for Jmol 12.1.13 and 12.0.15

By the way, here's an interesting sequence you can use now:

try {
  load 1lcd.pdb
} catch(e) {
  load =1lcd as 1lcd.pdb
}


On Sat, Sep 18, 2010 at 5:49 AM, Eric Martz <em...@mi...>wrote:

> load 1lcd.pdb
> restrict within(5.0, atomno=1030)
> write hoh5.pdb
>
> zap
> load hoh5.pdb
> calculate hbonds # CRASH
>
> -----------------
> hoh5.pdb contains 5 waters with hydrogens, plus one stray hydrogen
> not bonded to anything.
> Removing this stray hydrogen allows "calculate hbonds" to work
> without crashing Jmol.
>
> -Eric
>
>
>
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-- 
Robert M. Hanson
Professor of Chemistry
St. Olaf College
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If nature does not answer first what we want,
it is better to take what answer we get.

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