[AMBER] Problems about quasi-harmonic

From: 周丽萍 <s19-zhouliping.simm.ac.cn>
Date: Thu, 23 Dec 2021 10:02:40 +0800 (GMT+08:00)

Hello,

 For the quasi-harmonic entropy calculation, the value is always very large (about -280kcal/mol),especially the vibrational term. What might be the reason? The fluctuation calculated from RMSD is within 3 angstroms, and the system is protein-protein interaction.









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Received on Wed Dec 22 2021 - 18:30:03 PST