[gmx-users] how to name HIS in the input pdb for the pdb2gmx

Brett brettliu123 at 163.com
Sun Apr 26 05:05:25 CEST 2015

Dear All,
For gromacs, for HIS residues there are HISD,HISE and HISH. In the original PDB file, are HIS residues are written as HIS. If based on necessity, I change exactly some HIS to HISD, some HIS to HISE and some HIS to HISH,the coordinate lines contaning HISD,HISE and HISH will not aling with all the other coordinate lines. Does pdb2gmx recognize these non-aligned coordinate lines? Or what other strategy you recommend me to take so that pdb2gmx can recognize HISD,HISE and HISH?
I am looking forward to getting your reply.

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