Trying to run SPAM
spam mypeakfile.xyz solv WAT reorder purewater cut 12 summary sum.out dgbulk -30.3 dhbulk -22.2 temperature 300
cpptraj throws the error:
INPUT: Reading input from 'spam.in'
[parm subA_solv.prmtop]
Reading 'subA_solv.prmtop' as Amber Topology
Radius Set: H(N)-modified Bondi radii (mbondi2)
[trajin prod_100ns.nc]
Reading 'prod_100ns.nc' as Amber NetCDF
[spam mypeakfile.xyz solv WAT reorder purewater cut 12 summary sum.out dgbulk -30.3 dhbulk -22.2 temperature 300]
SPAM:
Calculating bulk value for pure solvent
Using a 12.00 Angstrom non-bonded cutoff with shifted EEL.
Error: [spam] Not all arguments handled: [ mypeakfile.xyz reorder summary sum.out dgbulk -30.3 dhbulk -22.2 temperature 300 ]
1 errors encountered reading input.
TIME: Total execution time: 0.0665 seconds.
Error: Error(s) occurred during execution.
The head of the peaks.xyz file generated with volmap is:
727
C 3.46464014 25.54114723 39.11305046 0.03241467
C 3.46464014 26.54114723 40.11305046 0.03353754
C 3.46464014 28.54114723 40.11305046 0.03223133
C 3.46464014 29.04114723 37.61305046 0.03259914
C 3.46464014 30.04114723 41.11305046 0.03254872
C 3.46464014 31.54114723 28.11305046 0.03995054
C 3.46464014 32.04114723 38.11305046 0.02878203
C 3.46464014 33.04114723 42.61305046 0.02801451
Any help would be much appreciated
Regards
George
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Received on Thu Sep 14 2017 - 08:30:05 PDT
