Alessandro Nicoli

Thank you so much for your reply. I tried as you said and it has solved the problem. The problem can also be overcome by copying the new latest.py directly...

Ok thank you, looking forward.

Dear all, After installing umap via conda, I encountered the same problem while importing umap in python. I tried to install icc_rt as suggested from @lmcinnes with the following command:...

Dear @stefdoerr , I have a question regarding the trajectory simulation of a receptor embedded within a POPC membrane, along with water and ions, using ACEMD. During the simulation, we...

Thank you, now is working perfectly. The previous installation was done via this command: ``` conda install mamba python=3.10 -c conda-forge mamba install htmd=2.2.7 -c acellera -c conda-forge ``` is...

Hello @raimis , I have located the source of the error. Essentially, the input file we used for ACEMDv3.5.1 (refer to below) contains comments in the text file following the...

Thank you for your fast reply @peastman . Basically, when my equilibration in the NPT ensemble is finished, I save as stated above, the final state. Then, in the new...