[gmx-users] new type atom again!!!!Help me!!!

nanyu101 nanyu101 at sina.com
Fri Dec 13 04:22:10 CET 2002


Hi,
  All gmx-users,would some one give me some advice about how to create new atom type in atp file.I have tried to created it,but system told me below;
 Residue 3Fatal error: Atom type OG (residue PPF) not found in atomtype database

I have checked my ffgmx.atp file,I can't find any wrong in it?
  O  15.99940 ;     CARBONYL OXYGEN (C=O)
   OM  15.99940 ;     CARBOXYL OXYGEN (CO-)
   OA  15.99940 ;     HYDROXYL OXYGEN (OH)
   OW  15.99940 ;     WATER OXYGEN
   OP  15.99940 ;     PPF OXYGEN
   OG  15.99940 ;     PPC OXYGEN
    N  14.00670 ;     PEPTIDE NITROGEN (N OR NH)
   NT  14.00670 ;     TERMINAL NITROGEN (NH2)
   NL  14.00670 ;     TERMINAL NITROGEN (NH3)
  NR5  14.00670 ;     AROMATIC N (5-RING,2 BONDS)
 NR5*  14.00670 ;     AROMATIC N (5-RING,3 


OP and OG are my new atom types.Would somebody please check it for me?

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