I have been trying to run a umbrella sampling for a system containing protein and two ligands with charmm 44b1 version. Here is the warning that I got
. ***** LEVEL 1 WARNING FROM ***** ***** CUTNB,CTOFNB,CTONNB are not in correct order. ****************************************** BOMLEV ( 0) IS NOT REACHED. WRNLEV IS 5
I found a similar post that link to this and it seems that I need to change the order of the CUTNB,CTOFNB and CTONNB in the output (which I did but I got the same warning again).Here is what my question is. Since CUTNB,CTOFNB and CTOFNB have the defaults values, do I need to change the values as well and if it is how to do that?
Even though with this warning, dynamics was ran but terminated giving an error as follow
***** LEVEL -2 WARNING FROM ***** ***** ENERGY CHANGE TOLERANCE EXCEEDED ****************************************** BOMLEV ( 0) IS REACHED - TERMINATING. WRNLEV IS -5
ABNORMAL TERMINATION MOST SEVERE WARNING WAS AT LEVEL -2
$$$$$ JOB ACCOUNTING INFORMATION $$$$$ ELAPSED TIME: 26.44 SECONDS CPU TIME: 8.71 SECONDS
What could be the reason behind this ?. The input and output files are attached.
The cutoff warning is harmless, but will go away if you make CTONNB slightly smaller than CTOFNB.
The energy tolerance exceeded error is not harmless and needs to be addressed, and can arise from several sources.
Causes include too many close VDW contacts, inadequate minimization prior to dynamics, or conflicting restraint terms. I did note a large number of atom selections that reported zero atoms selected, indicating there may be some logic flaws.
You will need to investigate these issues in more detail.
