Re: [gmx-users] WHAM with multiple force constants

2011-02-18 Thread Jochen Hub
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

[gmx-users] WHAM with multiple force constants

2011-02-10 Thread jkhao
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

Re: [gmx-users] WHAM with multiple force constants

2011-02-10 Thread XAvier Periole
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