Hello Accelrys Community,
I have a question regarding the molecular dynamics of multi-component systems. I have an interest in modeling a system that has an enzyme surrounded by several small organic molecules in an implicitly hydrated solution. Whenever I attempt to minimize the system or perform a standard dynamics cascade I get the following error message
"CHARMm Simulation has failed. CHARMm simulation has terminated abnormally. Please check 'charmm.log' for errors. |
CHARMm simulation has terminated abnormally. Please check 'charmm.log' for errors." I have attached the charmm.log for reference. Has anyone in the community simulated anything comparable to the system described above and if so what was the appropriate work-flow to get the system to perform dynamics. For clarification I have also attached the .dsv file for the system I previously referred to. Thank you, David |
Message was edited by: David Flannelly
