Hello,
I’m having the same problem (no matter which frames I pick, there’s a region that’s not sampled, highest energy coordinate I guess?) so I thought of this same solution and wanted to know if it was allowed to do this.
But, is there a limit to how much we can increase the spring constant? or a recommended way to start trying… For example, I’m currently using pull-coord1_k = 1000, could I test 2000? 5000? is there a limit, or a point after which the method might deviate from its expected results? would 10000 be too much?
Thank you