Dear Justin,
thanks a lot.
Paolo
Il giorno dom 26 apr 2020 alle ore 22:33 Justin Lemkul ha
scritto:
>
>
> On 4/26/20 3:53 PM, Paolo Costa wrote:
> > Dear Justin,
> >
> > thanks for your extra description. Very nice!
> > Last doubt, which values of "phase" and "pn" should I use for [
> > dihedr
On 4/26/20 3:53 PM, Paolo Costa wrote:
Dear Justin,
thanks for your extra description. Very nice!
Last doubt, which values of "phase" and "pn" should I use for [
dihedraltypes ]?
If the force constant is zero, the remaining parameters are irrelevant.
-Justin
Thanks again.
Paolo
Il giorn
Dear Justin,
thanks for your extra description. Very nice!
Last doubt, which values of "phase" and "pn" should I use for [
dihedraltypes ]?
Thanks again.
Paolo
Il giorno dom 26 apr 2020 alle ore 20:33 Justin Lemkul ha
scritto:
>
>
> On 4/26/20 2:08 PM, Paolo Costa wrote:
> > Dear Justin,
> >
On 4/26/20 2:08 PM, Paolo Costa wrote:
Dear Justin,
thanks a lot for your quick reply and useful information.
Thus, I will go through to all the dihedral terms and define zero the
corresponding force constant as you suggested. In any case, I guess it will
be too much work to calculate also th
Dear Justin,
thanks a lot for your quick reply and useful information.
Thus, I will go through to all the dihedral terms and define zero the
corresponding force constant as you suggested. In any case, I guess it will
be too much work to calculate also the force constant for the torsion angle
rota
On 4/26/20 1:57 PM, Paolo Costa wrote:
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 work
