AMBER Archive (2004)

Subject: AMBER: A question about pheTI in AMBER8 test.

From: Chunhu Tan (
Date: Wed Aug 04 2004 - 16:35:48 CDT


We find something strange on the pheTI in AMBER8 test files. Both the Run.0 and Run.p0 were passed, and as the Notes said, the results for Run.0 mathched Run.p0. But when we turn on the SHAKE in these two input files,[ add ntf=2 (or 3),ntc = 2 (or 3) in the mdin of Run.0 and Run.p0 ] , the results were very different. Is it a bug or something else?
Thanks in advance!


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