Hello All,
I am trying to run a simulation with different restraint weights on
different groups of atoms in my system. I did find quite a few discussions
in the forum regarding this issue but none addressed the specific issue of
selecting certain atoms in a residue. I tried the following without success.
Kindly help me with your comments. If this has already been addressed I
apologize.
/
Hold protein tightly
10.0
ATOM :1-654.CA,N,C
END
Hold ligands
5.0
RES :LG1,LG2,LG3
END
Hold lipid tails lightly
0.5
ATOM :LIP.C1
END
END
Error are mostly on the lines of
"GROUP 1 HAS HARMONIC CONSTRAINTS 10.00000
GROUP 1 CONSISTS OF ATOMS -
***PROBLEMS WITH GROUPATOM***** 0 0 0 0 0 0 0
0 0 0 0 0 0*******
Number of atoms in this group = 0
----- READING GROUP 2; TITLE:
END
rfree: End of file on unit 5
"
Thanks,
Pavan
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Received on Thu Oct 08 2009 - 12:00:02 PDT
