Dear all,
I am trying to use the nativecontacts command available in cpptraj. Results are pretty nice. However, I'm working on small molecule protein complexes. Describing contacts using the residue number and atom name is thus very cumbersome for me. Actually :169.O2 could represent whatever oxygen on a triphosphate of an ATP molecule, just to give an example. It would be really really helpful to provide a way to output actual atom serials (numbers) also such as that the output files could be post treated and atoms clearly identified.
Thanks in advance.
Peter Schmidtke
Scientific Project Manager
Discngine
Paris
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Received on Tue Apr 19 2016 - 06:00:04 PDT
