Dear AMBER 12 User,
I'm trying to do an MMPBSA.py calculation of a ligand/protein complex but i got this error:
CalcError: /apps/amber/12/bin/sander failed with prmtop com_m19.top!
Exiting. All files have been retained.
I don't think there is a problem in the installation as a very similar complexes have been done successfully..
When i remove the decomposition option and rerun again the calculation goes fine, i use the following input:\
Input file for running PB and GB
&general
startframe=1, endframe=2, verbose=1 (2 frames for testing only)
# entropy=1,
/
&gb
igb=5, saltcon=0.100
/
&decomp
idecomp=1, print_res="320; 18-19; 26-27; 43-45; 47; 63; 66; 69; 74-77; 88; 90-97; 128;133; 141-142; 144; 153-158; 298; 301-302", csv_format=0
/
I have read a similar post but i couldn't identify a final solution...
King regards
Marawan
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Received on Sun May 20 2012 - 19:30:02 PDT
