[gmx-users] topology file format

C. Klein cklein at pharma.anbi.ethz.ch
Fri Oct 11 08:50:03 CEST 2002


Gromacs topology files include an [atomtypes] and an [atoms] section.
Both are mandatory. I suppose that every type of atom in the [atoms]
section should also be present in the [atomtypes] section? 

Now, there are charge definitions in both [atomtypes] and [atoms]
section. Can the charges be different? I frequently use my own charges
for certain atoms or residues, and thus this problem is very important
for me. If the charges can differ, then what are the "priority rules",
in other words, does the entry in the [atoms] section override the one
in the [atomtypes] section?

Thanks a lot, 

Chris Klein

Dr. C. Klein; cklein(at)pharma.anbi.ethz.ch
Dept. of Applied Biosciences, Pharmaceutical Chemistry
Swiss Federal Institute of Technology / ETH Zuerich
Winterthurerstr. 190
CH-8057 Zuerich
Phone: +41 1 6356062
FAX  : +41 1 6356884

More information about the gromacs.org_gmx-users mailing list