AMBER: PMF along 1D axis or every axis

From: Catein Catherine <>
Date: Sat, 12 May 2007 11:05:57 +0800

Dear Sir/Madam,

I would like to calculate the PMF along the 1D axis, i.e.

                            Receptor ---------> Drug (1D axis is considered

What should I do, distance or angle or torsional restraint during the
umbrella sampling.

On the other hand, if I could like to calculate the PMF along the every
probable axis.

                                    Drug <- receptor -> Drug

Do I only need to set the distance.restaint only?

Best regards,


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Received on Sun May 13 2007 - 06:07:41 PDT
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