Do you know the reason, or keeping which one is appropriate?
On Fri 7. Dec 2018 at 20:45, Brian Radak <brian.radak.gmail.com> wrote:
> fswitch is, in certain ways, incompatible with a long-range correction.
> I've not seen a published method that combines the two. That being said, I
> implemented one such combination in NAMD, although it has some unappealing
> characteristics with regards to energy conservation.
>
> On Fri, Dec 7, 2018 at 1:17 PM Hosein Geraili Daronkola <
> geraili.hsn.gmail.com> wrote:
>
> > The problem is "fswitch" !!!
> > I checked the test runs of AMBER and it seems that they would always turn
> > the dispersion correction off when using fswitch.
> > Does anybody know the reason?
> > Best
> >
> >
> > [image: Mailtrack]
> > <
> >
> https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&
> > >
> > Sender
> > notified by
> > Mailtrack
> > <
> >
> https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&
> > >
> > 12/07/18,
> > 7:14:55 PM
> >
> > On Fri, Dec 7, 2018 at 4:55 PM Hosein Geraili Daronkola <
> > geraili.hsn.gmail.com> wrote:
> >
> > > By the way, I am using periodic boundary conditions.
> > >
> > >
> > > [image: Mailtrack]
> > > <
> >
> https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&
> >
> > Sender
> > > notified by
> > > Mailtrack
> > > <
> >
> https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&
> >
> > 12/07/18,
> > > 4:54:54 PM
> > >
> > > On Fri, Dec 7, 2018 at 3:58 PM Hosein Geraili Daronkola <
> > > geraili.hsn.gmail.com> wrote:
> > >
> > >> Hi,
> > >> I am using vdwmeth = 1, in amber18, but in the output file it is 0.
> > >>
> > >> even if I don't assign it, it is still zero. Both sander and pmemd of
> > >> amber18.
> > >>
> > >> What is the problem?
> > >> Best regards
> > >>
> > >>
> > >> [image: Mailtrack]
> > >> <
> >
> https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&
> >
> > Sender
> > >> notified by
> > >> Mailtrack
> > >> <
> >
> https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&
> >
> > 12/07/18,
> > >> 3:56:15 PM
> > >>
> > >
> > >
> > > --
> > > Hosein Geraili Daronkola
> > > Ph.D. student,
> > >
> > > Wissenschaftspark Potsdam-Golm
> > > Max Planck Institute of Colloids and Interfaces
> > > Theory and Bio-Systems Department
> > >
> > > Office K-1.119
> > > Am Mühlenberg 1 OT Golm
> > > 14476 Potsdam
> > > Germany
> > >
> > > Phone: +49-(0)331 567-9611
> > > Fax: +49-(0)331 567-9602
> > > E-mail: hosein.geraili.mpikg.mpg.de
> > >
> > >
> >
> > --
> > Hosein Geraili Daronkola
> > Ph.D. student,
> >
> > Wissenschaftspark Potsdam-Golm
> > Max Planck Institute of Colloids and Interfaces
> > Theory and Bio-Systems Department
> >
> > Office K-1.119
> > Am Mühlenberg 1 OT Golm
> > 14476 Potsdam
> > Germany
> >
> > Phone: +49-(0)331 567-9611
> > Fax: +49-(0)331 567-9602
> > E-mail: hosein.geraili.mpikg.mpg.de
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Hosein Geraili Daronkola
Ph.D. student,
Wissenschaftspark Potsdam-Golm
Max Planck Institute of Colloids and Interfaces
Theory and Bio-Systems Department
Office K-1.119
Am Mühlenberg 1 OT Golm
14476 Potsdam
Germany
Phone: +49-(0)331 567-9611
Fax: +49-(0)331 567-9602
E-mail: hosein.geraili.mpikg.mpg.de
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Dec 07 2018 - 15:00:04 PST
