Hi all,
I am trying to use the minimum distance between ligand and receptor to
filter out frames using CPPTRAJ. Here is my code:
parm ../../protein_sugar_big_grafm_5p.2101.001.parm7
trajin ../remd_2101.1.mdcrd.001
trajin ../remd_2601.1.mdcrd.001
trajin ../remd_0302.1.mdcrd.001
trajin ../remd_1102.1.mdcrd.001
trajin ../remd_1702.1.mdcrd.001
strip :WAT
autoimage
rms fit :1-500
nativecontacts :1-500!.H= :501-503!.H= name d1 mindist out mindist.1.dat
filter d1[mindist] min 0 max 4.5 out filter.1.dat
trajout remd_combine_binding.1702.1.nc
run
quit
Here I get the following Error:
2: [nativecontacts :1-500!.H= :501-503!.H= name d1 mindist out
mindist.1.dat]
Error: Mask stack is not empty.
Then the nativecontacts analysis is skipped.
How do I solve this issue?
Thank you very much in advance.
Best regards,
Richard
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Received on Wed Feb 24 2021 - 03:30:03 PST
