[gmx-users] Conversion of a Gromacs (sub)system to mol2 ?

Marc Baaden baaden at smplinux.de
Sun Nov 28 11:37:12 CET 2004


I would like to convert part of a simulation system (ATP to be exact)
to the mol2 format to be able to feed it into another program requiring
that input format.

I have seen that there was a feed on the mailing list about eventual mol2
support, but it is not quite clear to me whether anybody has given it a

So what I'm asking for is whether there is any "working" pipeline to get
from a gromacs system (eg PDB, GRO, ITP..) to a corresponding mol2 format.
I have tried babel, which produces some mol2 file - in a black box way -
which is not properly recognised by the program I want to work with.
So I guess what I'd need is to be able to tell the converter some atom type

Thanks in advance for any hints,
  Marc Baaden

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