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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. Sign up now. |