Hi all,
I am trying to perform MMPBSA using Ambertools 12. All the files seem okay
but no progress is being observed ahead of this:
Loading and checking parameter files for compatibility...
mmpbsa_py_energy found! Using
/home/student/Working/amber12/bin/mmpbsa_py_energy
cpptraj found! Using /home/student/Working/amber12/bin/cpptraj
Preparing trajectories for simulation...
I have left the job for running very long but there's no change in the
status. When I check the running jobs, cpptraj is present there.
I do not understand why is it then taking so long or is there some problem,
Any help will be highly appreciated.
I am attaching my input files with the email.
The command I am giving is:
$AMBERHOME/bin/MMPBSA.py -O -i mmpbsa.in -sp sam-as3mt-sol.top -cp
sam-as3mt.top -rp AS3MT.top -lp sam.top -y sam-as3mtprod9.mdcrd -mc
as3mt-sam-mut1.top -mr as3mt-mut1.top
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
- application/octet-stream attachment: mmpbsa.in
Received on Sun Sep 06 2015 - 22:30:03 PDT
