Date: Tue, 21 Apr 2020 18:47:42 +0900
Dear Experts in AMBER Community,
I am relatively new to extensively using AMBER.
I am trying to figure out pairwise interaction by using cpptraj, following
AMBER16..
But, an error is coming which I cannot resolve:
In the cpptraj input file, it is written as follows (*THE LINE FOR
ACTUAL CALCULATION HIGHLIGHTED*):
[image: image.png]
Also, copying the line of command provided in the fileaj (*highlighted in
blue*):
pairwise EVDW noelec :1-43.C,CA,N,O :1-43AC,CA,N,O cutvdw 5.4 cutevdw 1.0
out All.pairwise.dat eout eout.pairwise.dat vmapout vmap.dat avgout avg.dat
But, the out.log is showing error as follows (*ALSO HIGHLIGHTED*):
[image: image.png]
Also the error message is provided below (*highlighted in blue*):
[pairwise EVDW noelec :1-43.C,CA,N,O :1-43AC,CA,N,O cutvdw 5.4 cutevdw 1.0
out All.pairwise.dat eout eout.pairwise.dat vmapout vmap.dat avgout avg.dat]
PAIRWISE: Atoms in mask [:1-43.C,CA,N,O].
Energy info for each atom will be written to eout.pairwise.dat
Average energies will be written to 'avg.dat'
Only average energy components that satisfy the cutoffs will be
printed.
Eelec print absolute cutoff (kcal/mol): 1.0000
Evdw print absolute cutoff (kcal/mol) : 1.0000
VDW energy matrix set: EVDW[VMAP]
VDW energy matrix written to 'vmap.dat'
Elec. energy matrix set: EVDW[EMAP]
Warning: Set 'EVDW[EVDW]' contains no data.
Warning: Set 'EVDW[EELEC]' contains no data.
Warning: File 'All.pairwise.dat' has no sets containing data.
Warning: Set 'EVDW[VMAP]' contains no data.
Warning: File 'vmap.dat' has no sets containing data.
TIME: Total execution time: 0.6524 seconds.
Kindly please help me/provide me with some guidelines in solving this minor
issue...
Sincerely awaiting your kind response,
Thanking you,
Regards,
Prathit Chatterjee
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