| 6:58:38 PM PST - Mon, Jan 23rd 2012 |
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Dear Nwchem Users,
Thank you very much for your kind reply. Now I am sending more clear email that way it will be easy for you to understand my question and it will solve my problem.
My initial (input) PDB file was made from different PDB files contain protein, nucleic, ions and waters. So the atom and residue numbers of input PDB file are not ordered. So my question is tha t: when I tried to generate the seg, frg, top and rst files, is Nwchem reordering the atom and residue numbers of input PDB file (not ordered) before generating the seg, frg, top and rst files.
Also could you please send me some notes about indicating of the each line of topology file as I not getting in manual.
Could you please send me reply, it will be great help for me.
Have a nice day,
Thanks again,
Maiti
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