[gmx-users] missing parameters

[herbst at fhi-berlin.mpg.de]

But when I start a simulation with the molecule, it flies apart because
there are no parameters! It only works when I add the parameters by hand
to the topology file! Somehow the parameters from the .itp files are not
used. Do you have an idea what I shoudl do?


> On Fri, 2004-06-11 at 11:18, herbst at fhi-berlin.mpg.de wrote:
>> Hello,
>>
>> I created a topology file for a protein using the gromacs forcefield.
>> The
>> topology was ok but in the lists of bonds, angles etc. there are no
>> parameters.  Only the parameters for a residue which I had entered to
>> the
>> .rtp file myself appeared. What did I do wrong ?
> most parameters are in library files.
> ffXXXnb.itp ffXXXbon.itp.
>
> grompp will tell you when parameters are missing.
>> All other residues are standard amino acids.
>>
>> Thanks,
>> Anna
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> --
> David.
> ________________________________________________________________________
> 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
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