[AMBER] cpptraj nativecontacts

From: George Tzotzos <gtzotzos.me.com>
Date: Thu, 13 Oct 2016 15:57:29 +0200

I’d be grateful for any clarifications on the following:

1. Given the nativecontacts output below
Read 4000 frames and processed 4000 frames.
    CONTACTS: NC1
#Res1 #Res2 TotalFrac Contacts
123 127 0.5385 16

Am I right to interpret that contacts between Res1(123) and Res2(127) are observed for ~54% of the total number of frames (4000)?

2. How are nativecontacts defined? I’ve looked at he manual but couldn’t find a definition. Am I right to assume that nativecontacts include vdW and electrostatic interactions?

Regards

George
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Received on Thu Oct 13 2016 - 07:00:03 PDT
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