Yutong Zhao
Yutong Zhao
Minimize with respect to the translation and rotation.
+1 on this. We're interested in both implicit and explicit solvent support. Implicit is waiting on the 0.4.0 release since it will include the GBSAParameterHandler support.
This is part of the "why does it take 17 seconds to write to disk and 6 seconds to actually run MD" issue right?
If @jchodera or someone still has access to the F@H core code, there's a C++ XTC writer in there that I wrote years ago. I don't have access to that...
That works too!
This is an awesome thread. Pinging @greglandrum @bpkelley and @coleb just so they're at least aware of these toolkit differences.
Interested to know if you guys are still working on this. I'd like to find a way to get rid of the conditional inertia check: P:=F.v < 0 to make...
I think that's definitely something we can look into, i.e. replacing the if/then (aka. heaviside function) with a tanh heaviside function.
Oops yeah the estimates for G0 and G1 are clearly wrong here. Let me try to pare down from the actual distributions and not the work values.
I will comment in the PR directly.