[gmx-users] Force fields
mark.j.abraham at gmail.com
Sun Apr 29 23:06:08 CEST 2018
Posting just before a weekend isn't all that likely to get a quick reply...
;-) Note that your 2, 3, and 4 have Si-O-Si angles (and related dihedrals)
which isn't found in 1, so you clearly cannot take the parameters for 1 and
construct a complete topology for 2, 3, and 4. So you still have the
problem of choosing a suitable force field parameterization process, and
reference data for your molecules of interest.
On Sun, Apr 29, 2018 at 5:52 PM Alex <alexanderwien2k at gmail.com> wrote:
> Any idea, please?
> On Fri, Apr 27, 2018 at 5:50 PM, Alex <alexanderwien2k at gmail.com> wrote:
> > Dear all,
> > I have the Gromos-54A7 force fields (FF) for the molecule number 1 in the
> > below link, using thoes how I can have the FF for the molecules number
> > and 4 in the same link without doing extra calculations? What could be
> > relation between the FF of other molecule with the FF of molecule number
> > Molecules 2,3 and 4 are the output of a kind of condensation reaction
> > happening between two number 1 molecule in sequence.
> > https://drive.google.com/open?id=1zqLSSdtDHrdVMO567WFSavAiVN-knLuX
> > Thank you.
> > Regards,
> > Alex
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> * 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-request at gromacs.org.
More information about the gromacs.org_gmx-users