Re: [gmx-users] Protein unfolded after COM pulling

2013-02-07 Thread Justin Lemkul
On 2/7/13 12:40 PM, Yun Shi wrote: A general question: In COM pulling (pull two molecules away), does the weakest inter-molecular interaction always break first? Or is it the interaction aligned on the pulling direction break first? Probably both. Whatever you do with SMD is path-dependent

Re: [gmx-users] Protein unfolded after COM pulling

2013-02-07 Thread Yun Shi
A general question: In COM pulling (pull two molecules away), does the weakest inter-molecular interaction always break first? Or is it the interaction aligned on the pulling direction break first? In other words, does every part of the molecule "feel" the pulling force? Or the part close to the

Re: [gmx-users] Protein unfolded after COM pulling

2013-02-04 Thread Justin Lemkul
On 2/4/13 9:32 PM, Yun Shi wrote: Hi all, I am pulling one monomer of a tetrameric protein away from the other three monomers with pull_k1 = 1 and pull_rate1 = 0.0005. As shown in the attached picture, the green monomer (being pulled) has unfolded while two regions on it are still interac