AMBER Archive (2006)

Subject: AMBER: WHAT IF CHeck after MD

From: Fenghui Fan (fenghui_fan_at_yahoo.com)
Date: Thu Sep 28 2006 - 17:06:04 CDT

Dear all,

I hope I can use MD to opitmize a structure because
the original structure is a computational modelling
structure and contains a lot of poor quality part for
example poor phi-psi angles. However I find the
COORdinates of the MDed structure at different MD
times does not improve significantly. What is more,
some check standards chnage worse.

Will you please give me an explaination on these?

I am looking forward to getting your message.

Best regards.

Fenghui Fan

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