Dear All,
I am using MTK++ for metal ion parameterisation for a protein
containing FE. The input for FEHID_sidechain.bcl is like :
# Create FE1-9 from FE-401
createResidue FE1 in CLR
addToResidue /NAME/CLR/FE1 /NAME/2/.FE-401/FE..
# Create FE2-10 from FE-402
createResidue FE2 in CLR
addToResidue /NAME/CLR/FE2 /NAME/3/.FE-402/FE..
when I am compiling FEHID_sidechain.bcl, it shows error like :
### ### ### ###
### MTK++ Info ###
### Function: selection::parse ###
### Message: selection string = /FEHID/2/.FE-401/FE..
### ### ### ###
### ### ### ###
### MTK++ Error ###
### Function: selection::parse ###
### Message: User supplied 2, however residue 401 has a name of FE
### ### ### ###
### ### ### ###
### MTK++ Error ###
### Function: MCPB::addToResidue ###
### Message: Error in selection parsing
however in pdb residue 401 is really corresponds to FE, I dont see any
error in PDB file. Please help me to get rid of this error. I will be
grateful for all suggestions.
Thanks in advance.
Regards
Kshatresh
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Received on Sat Jun 21 2014 - 14:00:02 PDT
