[AMBER] Sander can not calculate Mbar energy

From: Gini <swjjin0015.163.com>
Date: Thu, 23 Apr 2020 08:21:53 +0800 (CST)

Dear amber usersúČ


I am using TI to calculate free energy difference between MM and QM/MM Hamiltonian. The simulation is ran on sander.
Now I'd like to calculate MBAR free energy, but when I add ifmbar=1 in my input file, the simulation seems like can be ran, there is either not any error information be reported. But the output file is stoped when it begin to calculate free energy. I wonder to know why it stop and what should I do to make my output file continue.
 
Best regards,
Gini

_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 22 2020 - 17:30:02 PDT
Custom Search