Dear Amber Community,
Similar to a recent post, I want to pull apart two proteins by applying a distance restraint to their centers of mass. I know that a distance restraint of the form
&rst
iat=-1,-1
r2=15.,
r2a=20.
rk2 = 5000
igr1=...
igr2=…
/
would apply to the coordinate-averaged positions of the groups. Would a work around to instead use COMs be (I’m not sure what to do with the iat variable):
&rst
restraint = "distance( COM(...) COM(...) )”
/
Or, is there no way to implement this?
Best regards,
Matthew
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Received on Sat Mar 06 2021 - 00:30:03 PST
