Dear Jason,
Very very thanks for your answer. Based on your suggestion, I used pairwise.
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---------------------
I used the following input for pairwise calculation. Is this file
appropriate for this aim?
Pairwise GB decomposition
&general
startframe=10, endframe=4000, interval=10,
/
&gb
igb=5, saltcon=0.100,
/
&decomp
idecomp=3, print_res="1-314; 315"
dec_verbose=3,
/
The output file contains the following sections:
Complex:
Total Energy Decomposition:
Sidechain Energy Decomposition:
Backbone Energy Decomposition:
Receptor:
Total Energy Decomposition:
Sidechain Energy Decomposition:
Backbone Energy Decomposition:
Ligand:
Total Energy Decomposition:
Sidechain Energy Decomposition:
Backbone Energy Decomposition:
D,E,L,T,A,S,:
T,o,t,a,l, ,E,n,e,r,g,y, ,D,e,c,o,m,p,o,s,i,t,i,o,n,:
S,i,d,e,c,h,a,i,n, ,E,n,e,r,g,y, ,D,e,c,o,m,p,o,s,i,t,i,o,n,:
B,a,c,k,b,o,n,e, ,E,n,e,r,g,y, ,D,e,c,o,m,p,o,s,i,t,i,o,n,:
I think that I should use following part of output file to get what I want
(figure).
D,E,L,T,A,S,:
T,o,t,a,l, ,E,n,e,r,g,y, ,D,e,c,o,m,p,o,s,i,t,i,o,n,:
Is my notion true?
Best regards,
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Received on Sun Dec 06 2015 - 11:00:03 PST
