On 2/10/11 Feb 10,6:08 AM, jk...@ifr88.cnrs-mrs.fr wrote:
Hi,
I'm running an Umbrella Sampling analysis, with 1A steps in the
reaction coordinate (distance) to estimate a PMF. However, owing to
(high?) energetic barriers between my two proteins, some coordinates
are not sampled. I intend to
Hi,
I'm running an Umbrella Sampling analysis, with 1A steps in the
reaction coordinate (distance) to estimate a PMF. However, owing to
(high?) energetic barriers between my two proteins, some coordinates
are not sampled. I intend to run simulations with stronger force
constants to
On Feb 10, 2011, at 3:08 PM, jk...@ifr88.cnrs-mrs.fr wrote:
Hi,
I'm running an Umbrella Sampling analysis, with 1A steps in the
reaction coordinate (distance) to estimate a PMF. However, owing to
(high?) energetic barriers between my two proteins, some coordinates
are not sampled. I
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