AMBER Archive (2003)

Subject: AMBER: Why I get the same TSTRA for different strucutures from Nmode calculation?

From: Yuqin Cai (yc385_at_nyu.edu)
Date: Fri Nov 21 2003 - 14:54:54 CST

Dear Amber users,

When I calculated the entropies using Nmode, I got exactly the same TSTRA (15.70 Kcal/mol)for all the 6 snapshots which were generated evenly from 5ns of dynamics simulation. Am I supposed to get a slightly difference between them just as the other terms like TSROT TSVIB? Any suggestions ?

Regards,

yuqin

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