Hello Qianwen--
>
> But I met an new problem using the script for a protein-DNA
> complex. I modified the script as attachment gen1.py, but in output
> PDB, both HD1 and HE2 of 2nd HIS been deleted (I want to delete HE2
> only).
To fix this issue, specify deprotonateHIS=False in seqToPSF.
> While I used your script (attachment gen.py), the problem is
> fixed, but there is error as below in later structure calculation:
>
> > "SystemError: xplor-nih error: error reading restraint: selection string
> > resid 124 and name HN'' selects no atoms
> > PyInterp::command: error executing: >execfile('newRefine_c.py')<
>
This error message indicates there is a restraint involving an atom
name HN'' in residue 124. Perhaps there's simply an error in the
restraint's atom selection? Does this atom exist in the input PDB?
Sorry I can't help more without more of the input files.
best regards--
Charles
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