Dear All,
I tried to run a standard dynamics cascade with default parameters and Generalized Born as solvent model, but I get the following error:
CHARMm Simulation has failed. CHARMm dynamics simulation has failed because energy change tolerance exceeded. Please ensure the initial structure is minimized and parameters such as step size are reasonable (e.g. for many systems no greater than 0.001 ps).
The intitial molecule was solvatated with the following parameters
| Solvation Model | Explicit Periodic Boundary |
| Radius of Sphere | 20.0 |
| Center of Mass | CXCR7_Model01:CXCR7_Model01 |
| Minimum Distance From Boundary | 7.0 |
| Cell Shape | Orthorhombic |
| Add Counterion | True |
| Salt Concentration | 0.156 |
| Random Seed | 314159 |
| Cation Type | Sodium |
| Anion Type | Chloride |
and had a Charm energy = 1,8734e+12
Here is Charm log
***** LEVEL -2 WARNING FROM
***** ENERGY CHANGE TOLERANCE EXCEEDED
******************************************
BOMLEV ( -2) IS REACHED - TERMINATING. WRNLEV IS 0
ABNORMAL TERMINATION
MAXIMUM STACK SPACE USED IS 858110
STACK CURRENTLY IN USE IS 77480
MOST SEVERE WARNING WAS AT LEVEL -2
HEAP PRINTOUT- HEAP SIZE 10240000
SPACE CURRENTLY IN USE IS 22703386
MAXIMUM SPACE USED IS 22703386
FREE LIST
PRINHP> ADDRESS: 1 LENGTH: 8695722 NEXT: 10239469
PRINHP> ADDRESS: 10239469 LENGTH: 532 NEXT: 129141303
PRINHP> ADDRESS: 129141303 LENGTH: 14319616 NEXT: 143477303
PRINHP> ADDRESS: 143477303 LENGTH: 8488 NEXT:
How can I fix it?
Thanks
