[gmx-users] RTP file format

David van der Spoel spoel at xray.bmc.uu.se
Thu Dec 29 23:24:59 CET 2005

dimka wrote:
> what does the first few lines of rtp file mean?
> this is example from ffcharmm.rtp
> [   bondedtypes   ]
> ;   bonds   angles   dihedrals   impropers   all_dihedrals   nrexcl
> 1   1   3   1   1   3
> I'm especially interested what do the values mean.  As I understand 
> their definitions are above, so bonds =1, angles=1, dihedrals=3, but 
> what this value corresponds to?  I also looked at other rtp and they all 
> have different values for these parameters.
> can anyone can point me to a formal definitions of these file format....
these correspond to the type used in the top file to discirminate
between different fuctional forms of the potential. These are described
in ch. 4 of the manual.

Please don't tinker with these numbers unless you know what you are
doing, in which case you might want to create your own force field

Do also note that the charmm force field is not supported or tested by
the gromacs team
> ------------------------------------------------------------------------
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

More information about the gromacs.org_gmx-users mailing list