VMD-L Mailing List

From: denilson_at_dqi.ufla.br
Date: Mon Apr 07 2014 - 14:42:28 CDT

Dear all,

During the optimization of bond and angle parameters with FFTK in VMD
1.9.2a35 (binary files), which was installed on an Ubuntu 12.04.4 (64
bits) machine, initially I used the simulated annealing mode with T,
Tsteps and Iter parameters set to 25, 100 and 100, respectively. This
afforded bond and angle parameters with final objective value equal to
129. Then I used the results of this first calculation in the second
calculation, which was carried out using the downhill mode with the Iter
parameter set to 2000. The final objective value increased to 167
instead of decreasing to a value smaller than 129. Is it a normal
behaviour ? By the way, how can I proceed to judge if the final
objective value is acceptable ?

Thanks in advance for any help.

Denilson. 

-- 
Denilson F. Oliveira
Laboratório de Produtos Naturais
Departamento de Química
Universidade Federal de Lavras
Caixa Postal 3037
Lavras (A CIDADE DAS QUEIMADAS) - MG - BRASIL
Fone: 55-35-3829-1623
Fax: 55-35-3829-1271
e-mail: denilson_at_dqi.ufla.br