Re: AMBER: Gibbs pmf calculation

From: David A. Case <case.scripps.edu>
Date: Fri, 15 Aug 2003 09:51:07 -0700

On Fri, Aug 15, 2003, Lishan Yao wrote:

> I want to use Gibbs PMF method (umbrella sampling) to pull out the
> ligand from active site to calculate binding free energy. I need a
> distance restraint. But when I look at the Manual, I find out nmropt
> belongs to sander. What should I do?

Please see pp. 184-188 and 191-192 of the Users' Manual.

...dac 

-- 
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David A. Case                     |  e-mail:      case.scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
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Received on Fri Aug 15 2003 - 18:53:00 PDT
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