Hi all,
I am running an alanine scanning calculation and I am getting the following error:
[jesper.fe2 BOV-BOV_ALA_221LYS_ALA_245GLU]$ more 2xALA_SCAN.e820147
Warning: igb=5 should be used with either mbondi2 or bondi pbradii set. Yours are modified Bondi radii (mbondi)
cat: _MMPBSA_mutant_complex_pb.mdout.22: No such file or directory
rm: cannot remove `_MMPBSA_mutant_complex_pb.mdout.22': No such file or directory
Traceback (most recent call last):
File "/com/amber/amber11/bin/MMPBSA.py.MPI", line 1571, in <module>
decompout, idecomp, dec_verbose, ligstart, decomprun, surften, cavity_surften, temp)
File "/home/com/amber/NEW/amber11/src/mmpbsa_py/utils.py", line 4664, in PrintFinalResults
mutstring,finaloutput,mutstring,numframes,sander_apbs,one_trajectory,verbose)
File "/home/com/amber/NEW/amber11/src/mmpbsa_py/utils.py", line 2180, in pboutput
bonddif[x] = bonddif[x] - bond[x]
IndexError: list index out of range
Is there a way that I can get MMPBSA not to delete the files at the end - so that I can see if "_MMPBSA_mutant_complex_pb.mdout.22" actually does not exist?
Also, any clues why this file is not created?
Best,
Jesper
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Sep 05 2011 - 14:00:06 PDT
