gaoxiangcao
gaoxiangcao
> _preprocess.py Hi, how can i find the _preprocess.py file (i installed tombo by conda)
> Dear developers, > > I've found that the problem was fixed in the Github release two year ago release but not in the conda release. Could you upload the...
Thanks for your reply. Actually，I want to batch export modification spectra rather than export an spectrum.
> > I think the option was removed in version 6.4, so any 6.3.x version should work. I have used 6.3.2 succesfully for this. > > Thanks for your help,...
> Hello, > > I faced with the same problem. The problem is a missing parameter in the source code. The solution is either to just manually fix the source...
The log file is in the simulation.log
I followed the debugging steps mentioned in the FAQ, but I encountered a strange issue. After energy minimization, the system’s potential energy increased instead of decreasing: Initial Potential Energy: -4,291,135.07...
Attached with my log file and my python script! [openmm_mds.py.zip](https://github.com/user-attachments/files/18849532/openmm_mds.py.zip) [openmm_mds.log.zip](https://github.com/user-attachments/files/18849531/openmm_mds.log.zip)
Sorry, I thought it was the absolute value. But since my energy decreased significantly, why did the system still collapse in the end?
OK, thanks for your reply. I will try to find the reason!