[AMBER] 2D PMFs with multiple constraints

From: Sampson C.M. <cms1g11.soton.ac.uk>
Date: Tue, 28 Feb 2012 15:28:00 +0000

Hello,



I am trying to use Umbrella sampling with WHAM to generate a 2D PMF. If I use 1 constraint the PMF comes out looking reasonable, as soon as I add anymore restraints I get strange results, e.g. straight lines or harmonic shaped curves



Is it possible to use multiple constraints to generate a 2D PMF?



Thanks



Chris

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Received on Tue Feb 28 2012 - 07:30:02 PST