Re: [gmx-users] atomname -> atomic number

> Mark Abraham wrote: >> Daniel Baum wrote: >>> Hi, >>> >>> I would like to write a reader for *.gro files, but I couldn't find any >>> information about how to map the atomname to the atomic number. Can >>> anyone shed some light on this problem? I would be most grateful. >> >> It's an ill-defined

Re: [gmx-users] atomname -> atomic number

Mark Abraham wrote: > Daniel Baum wrote: >> Hi, >> >> I would like to write a reader for *.gro files, but I couldn't find any >> information about how to map the atomname to the atomic number. Can >> anyone shed some light on this problem? I would be most grateful. > > It's an ill-defined problem..

Re: [gmx-users] atomname -> atomic number

Hi, I would like to write a reader for *.gro files, but I couldn't find any information about how to map the atomname to the atomic number. Can anyone shed some light on this problem? I would be most grateful. The ff*nb.itp file contains already the atomic numbers of the atoms. Probably n

Re: [gmx-users] atomname -> atomic number

Mark Abraham wrote: Daniel Baum wrote: Hi, I would like to write a reader for *.gro files, but I couldn't find any information about how to map the atomname to the atomic number. Can anyone shed some light on this problem? I would be most grateful. It's an ill-defined problem... is "HG" mercu

Re: [gmx-users] atomname -> atomic number

Daniel Baum wrote: Hi, I would like to write a reader for *.gro files, but I couldn't find any information about how to map the atomname to the atomic number. Can anyone shed some light on this problem? I would be most grateful. It's an ill-defined problem... is "HG" mercury or some kind of hy

[gmx-users] atomname -> atomic number

Hi, I would like to write a reader for *.gro files, but I couldn't find any information about how to map the atomname to the atomic number. Can anyone shed some light on this problem? I would be most grateful. Cheers, Daniel ___ gmx-users mailing list