Re: Optimization example


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Posted by Roland Lindh on May 04, 2006 at 09:03:13:

In Reply to: Optimization example posted by Jellby on April 11, 2006 at 09:35:24:

Hi,
the input is actually out of date. According to the manual the input to Slapaf could read as

&SLAPAF &END
Internal Coordinates
b1 = Bond O H1
b2 = Bond O H2
a1 = Angle H1 O H2
Vary
a = 1.0 a1
Fix
b = 1.0 b1
c = 1.0 b2
End of Internal
End of input


Take care,

-roland


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