Dear Charles,
I want to put measured RDCs (only in one alignment medium) into this script
from your distribution now in addition to PRE restraints. However, I have
some trouble in reading RDC restraints, here is the error message:
##########
SELRPN: 1 atoms have been selected out of 2784
SELRPN> ( resid 500 and name Z )
SELRPN: 1 atoms have been selected out of 2784
SELRPN> ( resid 500 and name X )
SELRPN: 1 atoms have been selected out of 2784
SELRPN> ( resid 500 and name Y )
SELRPN: 1 atoms have been selected out of 2784
SELRPN> ( resid 2 and name N )
SELRPN: 2 atoms have been selected out of 2784
%SANI-ERR: more than 1 atom in sel for atom l. Using first:
( resid 2 and name N )
^
SELRPN> ( resid 2 and name HN ) -5.0044 0.3000
SELRPN: 2 atoms have been selected out of 2784
%SANI-ERR: more than 1 atom in sel for atom l. Using first:
( resid 2 and name HN )
##########
In stead of putting multiple spin-label sites for ensemble average, I use
copies of whole length of peptide for calculation. The error message above
is from two conformers ensemble (with segid C1 and C2) simulation. Is it
the reason that "2 atoms have been selected" out from the two conformers?
Why this is not happened in PRE restaints reading? Thank you very much!!
Best wishes,
Jie-rong
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