Is there any particular reason why you haven't implemented something akin to Broyden's method that updates a non-symmetric Jacobian instead of a symmetric Hessian? This seems the logical thing to do since the forces are non-conservative. Is there a problem with this that I'm overlooking?
Craig
Search found 5 matches
- Fri Oct 02, 2009 9:41 pm
- Forum: VTSTTools
- Topic: Using the Jacobian instead of the Hessian for optimization
- Replies: 1
- Views: 31098
- Mon Feb 09, 2009 4:43 am
- Forum: VTSTTools
- Topic: major bug found in DNEB method
- Replies: 2
- Views: 40476
major bug found in DNEB method
I just noticed a bug in the dneb portion of neb.F
Line 244 reads:
f_dneb = f_spring_perp-vproj(f_spring_perp,f_perp)
This is the line that makes the dneb force normal to the real perpendicular force.
According to equation (14) of Sheppard et al. (2008), this equation should be:
f_dneb = f_spring ...
Line 244 reads:
f_dneb = f_spring_perp-vproj(f_spring_perp,f_perp)
This is the line that makes the dneb force normal to the real perpendicular force.
According to equation (14) of Sheppard et al. (2008), this equation should be:
f_dneb = f_spring ...
- Wed Mar 05, 2008 1:47 am
- Forum: VTSTTools
- Topic: error on website for dimer method
- Replies: 3
- Views: 48125
Re: error on website for dimer method
Based on the code in the subroutine Dimer_Step (pasted below), control will be passed to the optimizer without ever calling RotateDimer if FNr<FNMin. If this condition is not met, one CG step will be performed, and the condition FN1r<FNMax will determine whether control is passed to the optimizer or ...
- Sat Mar 01, 2008 5:09 am
- Forum: VTSTTools
- Topic: error on website for dimer method
- Replies: 3
- Views: 48125
error on website for dimer method
After looking at the source code for the dimer method, I noticed what I believe to be an error on the webpage http://theory.cm.utexas.edu/vtsttools/dimer/
At the bottom, where the input parameters are described, it looks like the descriptions of DFNMin an DFNMax are switched. DFNmin is the minimum ...
At the bottom, where the input parameters are described, it looks like the descriptions of DFNMin an DFNMax are switched. DFNmin is the minimum ...
- Wed Oct 11, 2006 2:14 am
- Forum: VTSTTools
- Topic: downloading new optimizers
- Replies: 1
- Views: 32628
downloading new optimizers
How do I download the new optimizers? They aren't in the vtstcode.tar.gz file.