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<blockquote type=cite class=cite cite>I had tried all-bonds and also
tried the SHAKE algorithm earlier. They<br>
all seem to crash and the culprit always seems to be that one
particular<br>
hydrogen atom. Is there any other way to make it stable?
</blockquote><br>
As suggest by David, I would first look at a nearby 1-4 interaction that
is too strong.<br><br>
Another option is to slow down the hydrogen atoms motion by increasing
its mass by a factor of 4 and then subtracting that "extra"
mass off the atom it is attached to. But that isn't likely to help
if there is a strong 1-4 interaction happening that is distorting things
too much.<br><br>
Catch ya,<br>
<x-sigsep><p></x-sigsep>
<b>Dr. Dallas Warren<br>
</b><i>Research Fellow<br>
</i>Department of Pharmaceutical Biology and Pharmacology<br>
Victorian College of Pharmacy, Monash University<br>
381 Royal Parade, Parkville VIC 3010<br>
<font color="#0000FF"><u>dallas.warren@vcp.monash.edu.au<br>
</u></font>+61 3 9903 9083<br>
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