Hi,
I want to write a programme in pytraj that returns the contacts with water of a given residue. In cpptraj it works fine and identifies 3 contacts:
nativecontacts :42 :WAT writecontacts 42_water_contacts.dat resout 42_water_contacts_resout.dat distance 2.0 out 42_water_contacts_out.dat includesolvent
I tried to do the same in pytraj but the behaviour of native_contacts is not clear to me:
pytraj.native_contacts(traj, mask=':42', mask2=":WAT", distance=2.0, include_solvent=True)
This gives me 927 contacts.
I want to further keep the data that gets written out to '42_water_contacts.dat' in the cpptraj command, in a variable python variable.
best
Martin
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Received on Wed Jan 23 2019 - 08:00:03 PST
