7 Apr
2010
7 Apr
'10
10:36 a.m.
Dear Modeller users,
I am using a modification of the optimize.py script to optimize a molecule. The original molecule does not have charged Nitrogens and oxygens at the terminals. The optimization procedure, however, seems to add charges to them.
I would like to know if there is a way to optimize the structure and keep the terminals uncharged.
Thank you in advance, Abdullah _________________________________________________________________ Hotmail: Trusted email with powerful SPAM protection. https://signup.live.com/signup.aspx?id=60969