Dear all,
I am trying to run a MM-PBSA simulation (receptor + ligand). I prepared the ligand using the
"BASIC WORKSHOP HANDS ON TUTORIAL 4" to calculate partial charges and missing parameters. Then i prepared the jobs using the Advanced Tutorial A3. I run the jobs without problem. When i run the binding_energy.mmpbsa script, the output results shows something very strange. The numbers for complex and receptor were fine, but for the ligand i got extremely big numbers as shown in the attached files. Can someone imagine why this happened? Has anyone else had the same problem? Please tell me which other files I must attached to help you find a solution.
Best Regards,
Dr George Lamprinidis
School of Pharmacy
University of Athens
Greece
Received on Mon Jul 06 2009 - 17:17:33 PDT
