[gmx-users] cant find certain atomtypes from atomtype database

JuYeon ju8879 at hotmail.com
Thu Oct 24 07:03:33 CEST 2013

dear gromacs users
im using gromacs to make CS2 MD programs i made pdb file (by converting mol file to pdb file) and rtp file for CS2this is what i made
<pdb file>
COMPND    UNNAMEDAUTHOR    GENERATED BY OPEN BABEL 2.3.2HETATM    1  C   LIG     1      19.882  -4.263  -0.027  1.00  0.00           C  HETATM    2  S   LIG     1      21.256  -5.103  -0.054  1.00  0.00           S  HETATM    3  S   LIG     1      18.508  -3.424   0.000  1.00  0.00           S  CONECT    1    2    3                                                 CONECT    2    1                                                      CONECT    3    1                                                      MASTER        0    0    0    0    0    0    0    0    3    0    3    0END
<rtp file>
[ LIG ]  [ atoms ]C   opls_77	0	0S1  opls_202	0	0S2  opls_202	0	0
 [ bonds ]C  S1C  S2
i attached rtp file to /usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp andi added it to residuetypes.dat (which is in /usr/share/gromacs/top)then i wrote command pdb2gmx to make gro file but it failed
Fatal error:Atom type opls_77 (residue LIG) not found in atomtype databaseFor more information and tips for troubleshooting, please check the GROMACSwebsite at http://www.gromacs.org/Documentation/Errors
before i made rtp file, i checked atomtypes atp file which is in oplsaa.ff it says olps_77 is carbon(isobutene) and opls_202 is sulfides i dont know why gromacs cant find atom type opls_77 
also, to make rtp file how to give charge and charge group to each atoms?
someone who knows about this, please help me
thank you so much 		 	   		  

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