Thank you Jason,
Following your guidance, I tried to understand what the flat-well potential is and how to apply NMR restraint. I use the following DISANG file:
&rst
iat=-1,-1,
iresid=0,ifvari=0,ir6=0,ifntyp=0,ialtd=0,
r3=83, r4=84.945,rk3=500,
igr1=5,399,756
igr2=386,743,1137
&end
I want to apply constant force between the centre of mass (COM) of 2 group of atoms. The initial distance between the COM of the 2 groups is 84.945. I want to stretch the protein at the COM of the 2 groups using constant force, which I think is 2*rk3*(r4-r3) when the distance between the COM of the 2 groups is larger than r4. However, from my dist_vs_t file, the distance between the COM of the 2 groups is decreasing.
Is my understanding and my .RST file correct?
Regards
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Received on Thu Jul 21 2016 - 04:30:02 PDT
