[gmx-users] top file definitions_1
rosip at qb.ffyb.uba.ar
rosip at qb.ffyb.uba.ar
Wed Aug 6 22:46:54 CEST 2008
Dear Community,
I am trying to manually define a .top file of an organic molecule (a
modified bisphosphonate). I am not a gromacs user but a lab mate is, so he
will make the run.
It has been several days since I started to search for a text where the
.top format is depicted in detail but the only document I found was the one
of the UREA molecule.
(http://www.gromacs.org/component/option,com_wrapper/Itemid,165/).
I need to have a detailed and didactic description of fields between [ ]
and their columns of data
just to understand the example of the UREA.
By the way, do you know whether there is a forum to share parameters of
molecules?
Thank you very much,
Best regards, Pablo Rosi.
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