[gmx-users] Problem with topolbuild
Gunnar Widtfeldt Reginsson
reginsson at gmail.com
Sun Nov 8 23:31:30 CET 2009
I have a small organic molecule that I processed with antechamber using the
gaff forcefield and got a mol2 file. I want to get .gro and. itp files from
this to use with GROMACS. So I tried to use the program "topolbuild version
1.2" from the GROMACS website.
when I execute the command:
"topolbuild -dir ../ -ff gaff -n nameofmolecule -r SL -last 1241 -resnum 40"
I get this error message:
Source code file: readmol2.c, line: 109
Atomic symbol cc in atom type not found.
When I excecute the topolbuild above I use -dir ../ because that should take
the program to the directory containing dat/antechamber and etc. which
actually comes with the topolbuild 1.2 package
I don't know what to do and I have tried searching this mailing list and
google without sucess.
Can someone please help me?
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