Heke
Heke
Dear @D16ERG Thank you so much for your help and tips!
Hi, The error that I get is the following: ``` --------------------------------------------------------------------------- AttributeError Traceback (most recent call last) Cell In[1], line 8 4 adapt = AdaptiveMD() 6 mol = Molecule("generators/structure.psf") ---->...
Thank you! @stefdoerr
Hi @drroe Thanks for your fast reply . I am trying to compare the dihedral angles (chi1 and chi2) of two different systems (system A and system B), expecting that...
That sounds as a good hint! I will try it. Thanks a lot !!!
Hi @drroe, Sorry for bothering you again, but I have 2 additional questions: ``` help multidihedral [] [resrange ] [out ] [range360] [dihtype ::::[:] ...] Offset -2= in previous res,...
Hi @drroe Thanks for your reply! Those residues correspond to the transmembrane domain of the protein. Of course, I can send you a Psf file and a few frames by...
Dear @drroe Thanks for your fast reply! Just a small question ``` bounds ^5 name Protein dx 0.5 offset 2 bounds :POPC name Protein dx 0.5 offset 2 bounds :POPC...
For the quanitification I had an idea based on this paper (https://pubs.acs.org/doi/10.1021/acs.jcim.9b01209#_i25) They could quantify probes binding in the following way To detect co-solvent binding, we calculated a free energy...
Dear @drroe , Thanks for your help! I tried with the last version and it worked. However, I still don't understand 😅 why ``` bounds :POPC name Protein dx 0.5...