Dear all,
I am performing quasiharmonic calculation for receptor-ligand complex. The
receptor contains protein, DNA, and MG ions.
My input file was:
Input file
&general
Startframe=15000, endframe=20000, interval=500,
Keep_files=2, entropy-1,
/
However, the calculation always failed with error “CalcError:
/home/amber16/bin/cpptraj failed with prmtop protein-ligand.prmtop!
The error seems to be due to prmtop file, but I have performed entalphy
calculation using MMPBSA.py with the same prmtop file, and it run
successfully.
So I am wondering how to solve that problem.
Thansk so much for any comment suggestion.
Best!
nadaafiva
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Sep 09 2017 - 20:00:03 PDT
