C. Thang Nguyen
C. Thang Nguyen
Do anyone get this work? I encounter the error as below, anyone can help? It seem that, there is no function: 'binary_var_list()' in class 'PathOptimizer' TIA, ########## \path_optimizer.py in _run_time_init(self)...
Dear Developer, I have just try to used Xeus-cling with Jupyter notebook I write a simple code, something like this:  but it seemly does not work correctly. I try...
Dear Developers, I wonder whether you can let an option compute RMSD just for one component of coordinate (e.g., z-component)? It is necessary in some cases we need to evaluate...
Dear developers, I wonder whether we can call a Python function in PLUMED code? This python script may process on per-atom values, and then return per-atom values or scalar values....
Dear developers, I try to apply the OPLSss forcefield to PPC polymer with SMILES string is 'CCCOC(=O)O'  After energy-minimize, I get warning "UserWarning: Parametrized structure has non-zero charge.Structure's total...
hi @aaamoon I am a very newbie. Do you have any easier docs that shows step-by-steps an amature can understand and follow to deploy the service Thank you so much
Dear Developers, I wonder about a possibility like this, assume I calculate separated values, like ``` d1: DISTANCES GROUPA=1 GROUPB=@some_atoms MEAN d2: DISTANCES GROUPA=2 GROUPB=@some_atoms MEAN ... dN: DISTANCES GROUPA=N...
Dear Developers, I wonder if you can implement the centro-sysmmetry parameter into PLUMED? The parameter is defined as $$ CSP = \sum_{i = 1}^{N/2} | \vec{R}_i + \vec{R}_{i+N/2} |^2 $$...
### Summary Dear Developers, I wonder if you have plan to implement GPAW? ### Detailed Description Thanks ### Further Information, Files, and Links _No response_
Hi Boris, Thank you very much for sharing us your fabulous work! The readme has introduced specificly about the work you've done, but I still have some question about how...