Hi all,
I am trying to determine the average number of contacts over a
trajectory between receptor (residue 1 to 500) and ligand (residue 501
to 503) and create a pdb with corresponding beta-factor. The script I
use is the following:
parm ../../remd/cpptrajfiles/topology-no_water.parm7
trajin remd_combine.1904.1.nc
nativecontacts :1-500&!.H= :501-503&!.H= distance 4.5 contactpdb
tri_1904.1.pdb
run
quit
This runs through, but in the end, all beta factors are just -nan.
What am I doing wrong or is what I am trying to do just not possible?
Thanks a lot in advance for your help.
Best regards,
Richard
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Received on Mon May 03 2021 - 07:30:02 PDT
