SUM OF ATOMIC FORCES and TOTAL ENERGY while Geometry Optimization

Irtaza Hassan irtazah... at
Mon Mar 16 15:54:46 UTC 2015

Dear all,

I am trying to relax a polypeptide system using CG. According to me both 
TOTAL ENERGY and SUM OF ATOMIC FORCES should reduce to minimum(according to 
the tolerance values provided in the input). 

TOTAL ENERGY is approaching minimum and seems fine for me BUT SUM OF ATOMIC 
FORCES is not reaching to minimum but fluctuating.

How can I rectify this problem. Need suggestions.

Many thanks in advance.

FU Berlin
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