I'm doing some simple testing with MMPBSA after bugfixing and
re-installing amber11 and ambertools1.5 (with intel).
I get the following error regarding the INP value:
Reading command-line arguments and input files...
Input Error: INP/NPOPT (1) must be either 0, 1, or 2!
Here is my input file:
&general
receptor_mask=':1-38', ligand_mask=':39', strip_mdcrd=0,
verbose=1, keep_files=1, entropy=0, netcdf=1,
/
&pb
radiopt=0, istrng=200, inp=1,
/
MMPBSA dies for any specified value of inp (0,1, or 2). If I
leave it blank, then it runs fine. I was thinking this was some
type of integer -> floating point mix up, but the radiopt
keyword doesn't have a problem and it has the exact same
error checking code (in utils.py).
I can get around this using the "-make-mdin" method, I think.
But I can't tell if my computer is going crazy, or if I am, .... or both.
Thanks for any help,
--Niel
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Received on Mon Oct 03 2011 - 20:00:03 PDT
