[AMBER] To calculate TI using soft-core potential or not

From: Yang Jinpeng <1507110130.csu.edu.cn>
Date: Tue, 5 Dec 2017 16:35:09 +0800

Dear proffessor:
        I want to calculate deltaG between complex AL and compelx BL ,where L represents ligand. There are the same number of atoms between AL and BL, while several atoms of A are different from B. Besides, the geometric structure of AL is slightly different from BL. Is it necessary to calculate deltaG between AL and BL using soft-core potential? Does deltaG make a big difference using soft-core potential or not?
        Thanks in advance. Your any reply will help me a lot.

All the regards,
Yang Jinpeng
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Received on Tue Dec 05 2017 - 01:00:02 PST
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