[gmx-users] ACE failure
David van der Spoel
spoel at xray.bmc.uu.se
Mon Jan 19 14:23:01 CET 2004
On Mon, 2004-01-19 at 11:56, Henrik Rundgren wrote:
> Hello .
> I have been running many simulations with All-atom Gromacs FF.
> I have now tried to to simulate an acetylated N-term and Grompp doesn't
> find internal values for angles and forces for the this (ACE) group.
> More exactly it doesn't find the following:
Is there any particular reason that you'd want ffgmx2? It is not
parameterized for all atoms. The H's were added to allow for NMR
refinement only. Have you tried the OPLS ff?
David van der Spoel, PhD, Assist. 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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