Dear Gromacs users,

within Amber99 force field I created a new molecule, polyoxometallate, by
creating a new .rtp file and modifying the atomtypes.atp, ffnonbonded.itp
and the ffbondend.itp. For the ffnonbonded.itp I took the LJ parameters
from known works, while the parameters for the bonding interactions I
determined by Gaussian together with VFFDT software.
I did not insert any parameters for the dihedral angles since the VFFTDT
software does not calculated them. However as written in the related paper
(J. Chem. Inf. Model. 2016, 56, 811−818), *"Torsion angle rotation related
to metals can often be ignored".*
Does somebody knows how to overcome such error in Gromacs?

Thanks a lot.

Paolo

-- 
Paolo Costa, Ph.D.
Postdoctoral Researcher
Department of Chemistry and Biomolecular Sciences
University of Ottawa
10 Marie Curie, Ottawa, ON K1N 6N5, Canada
Room number: DRO 326 (D'Iorio Hall)
-- 
Gromacs Users mailing list

* Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a 
mail to gmx-users-requ...@gromacs.org.

Reply via email to