Re: [AMBER] vdwmeth

From: Brian Radak <brian.radak.gmail.com>
Date: Fri, 7 Dec 2018 14:44:59 -0500

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
>
>
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> 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.
> >
> >
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> 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
> >>
> >>
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> 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 M├╝hlenberg 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 M├╝hlenberg 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
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Received on Fri Dec 07 2018 - 12:00:02 PST
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