Hi,
Problem solved by correcting the PDB spaces.
Thanks
kdd
On Sat, Jun 21, 2014 at 11:43 PM, Kshatresh Dutta Dubey <kshatresh.gmail.com
> wrote:
> 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 - 16:30:02 PDT
