AMBER Archive (2004)

Subject: Re: AMBER: PMEMD and nmropt=1

From: David A. Case (case_at_scripps.edu)
Date: Thu Feb 05 2004 - 19:29:41 CST

On Thu, Feb 05, 2004, Kristina Furse wrote:

> ... I've been able to successfully use nmropt=1
> with pmemd for the case where the nmr-style restraints are in a separate file
> called with DISANG=restraintFile in the mdin.

This is always the recommended practice, and will be enforced in the future.
(It is mentioned in the "updates to the manual" section on the Amber web
site, but I understand how that might be easily overlooked.) It is certainly
worth trying with pmemd if the restraints are not in a separate file.

..dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
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